acetylene;(5aR)-1-(3-ethynylphenyl)-5,5-difluoro-4,4a,5a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide;1-[4-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one

C44H47F2N9O6 — CID 144793299

IUPACacetylene;(5aR)-1-(3-ethynylphenyl)-5,5-difluoro-4,4a,5a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide;1-[4-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#C.C#Cc1cccc(-n2nc(C(N)=O)c3c2C[C@@H]2C(C3)C2(F)F)c1.CN(C=O)CC[C@@H](O)C#Cc1ccnc(-n2nc(C(N)=O)c3c2CCCC3)c1.CN1CC[C@H](O)C1=O
InChIInChI=1S/C20H23N5O3.C17H13F2N3O.C5H9NO2.C2H2/c1-24(13-26)11-9-15(27)7-6-14-8-10-22-18(12-14)25-17-5-3-2-4-16(17)19(23-25)20(21)28;1-2-9-4-3-5-10(6-9)22-14-8-13-12(17(13,18)19)7-11(14)15(21-22)16(20)23;1-6-3-2-4(7)5(6)8;1-2/h8,10,12-13,15,27H,2-5,9,11H2,1H3,(H2,21,28);1,3-6,12-13H,7-8H2,(H2,20,23);4,7H,2-3H2,1H3;1-2H/t15-;12?,13-;4-;/m010./s1
InChIKeySFGYDXODWLHSGA-IEORJMGKSA-N
MW835.91 g/mol
LogP1.83
Rot. Bonds8

About acetylene;(5aR)-1-(3-ethynylphenyl)-5,5-difluoro-4,4a,5a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide;1-[4-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one

acetylene;(5aR)-1-(3-ethynylphenyl)-5,5-difluoro-4,4a,5a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide;1-[4-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 144793299) has the molecular formula C44H47F2N9O6 and a molecular weight of 835.91 g/mol. Its IUPAC name is acetylene;(5aR)-1-(3-ethynylphenyl)-5,5-difluoro-4,4a,5a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide;1-[4-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Nameacetylene;(5aR)-1-(3-ethynylphenyl)-5,5-difluoro-4,4a,5a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide;1-[4-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID144793299
Molecular FormulaC44H47F2N9O6
Molecular Weight835.91 g/mol
Exact Mass835.36
IUPAC Nameacetylene;(5aR)-1-(3-ethynylphenyl)-5,5-difluoro-4,4a,5a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide;1-[4-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#C.C#Cc1cccc(-n2nc(C(N)=O)c3c2C[C@@H]2C(C3)C2(F)F)c1.CN(C=O)CC[C@@H](O)C#Cc1ccnc(-n2nc(C(N)=O)c3c2CCCC3)c1.CN1CC[C@H](O)C1=O
InChIInChI=1S/C20H23N5O3.C17H13F2N3O.C5H9NO2.C2H2/c1-24(13-26)11-9-15(27)7-6-14-8-10-22-18(12-14)25-17-5-3-2-4-16(17)19(23-25)20(21)28;1-2-9-4-3-5-10(6-9)22-14-8-13-12(17(13,18)19)7-11(14)15(21-22)16(20)23;1-6-3-2-4(7)5(6)8;1-2/h8,10,12-13,15,27H,2-5,9,11H2,1H3,(H2,21,28);1,3-6,12-13H,7-8H2,(H2,20,23);4,7H,2-3H2,1H3;1-2H/t15-;12?,13-;4-;/m010./s1
InChIKeySFGYDXODWLHSGA-IEORJMGKSA-N
XLogP1.83
TPSA215.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.91
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;(5aR)-1-(3-ethynylphenyl)-5,5-difluoro-4,4a,5a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide;1-[4-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one with MolForge

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Related Compounds

US9605005, Example 138
CID 117912050
US9605005, Example 139
CID 117912238
US9605005, Example 58
CID 117912291
US9605005, Example 6
CID 117923596
US9605005, Example 5
CID 117923615
(5aR)-1-(3-ethynylphenyl)-5,5-difluoro-4,4a,5a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide;1-[4-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 144793102
(5aS)-5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxamide;(5aR)-5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxamide;4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(pyrrolidin-1-ylmethyl)indazole-3-carboxamide;1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 159646000
(5aR)-1-[3-[2-[(3R)-1-[[3-carbamoyl-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-5-yl]methyl]-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxamide
CID 163497151
3-[4-[2-(3-Hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 117912294
1-[3-[2-(3-Hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridine-3-carboxamide
CID 117925211
1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-4-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 117935298
6-[2-[4-aminobutanoyl(methyl)amino]ethyl]-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide
CID 121480122

Frequently Asked Questions

What is the IUPAC name of acetylene;(5aR)-1-(3-ethynylphenyl)-5,5-difluoro-4,4a,5a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide;1-[4-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of acetylene;(5aR)-1-(3-ethynylphenyl)-5,5-difluoro-4,4a,5a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide;1-[4-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one (CID 144793299) is acetylene;(5aR)-1-(3-ethynylphenyl)-5,5-difluoro-4,4a,5a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide;1-[4-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for acetylene;(5aR)-1-(3-ethynylphenyl)-5,5-difluoro-4,4a,5a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide;1-[4-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for acetylene;(5aR)-1-(3-ethynylphenyl)-5,5-difluoro-4,4a,5a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide;1-[4-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one is C#C.C#Cc1cccc(-n2nc(C(N)=O)c3c2C[C@@H]2C(C3)C2(F)F)c1.CN(C=O)CC[C@@H](O)C#Cc1ccnc(-n2nc(C(N)=O)c3c2CCCC3)c1.CN1CC[C@H](O)C1=O.
What is the InChIKey of acetylene;(5aR)-1-(3-ethynylphenyl)-5,5-difluoro-4,4a,5a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide;1-[4-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is SFGYDXODWLHSGA-IEORJMGKSA-N. The full InChI is InChI=1S/C20H23N5O3.C17H13F2N3O.C5H9NO2.C2H2/c1-24(13-26)11-9-15(27)7-6-14-8-10-22-18(12-14)25-17-5-3-2-4-16(17)19(23-25)20(21)28;1-2-9-4-3-5-10(6-9)22-14-8-13-12(17(13,18)19)7-11(14)15(21-22)16(20)23;1-6-3-2-4(7)5(6)8;1-2/h8,10,12-13,15,27H,2-5,9,11H2,1H3,(H2,21,28);1,3-6,12-13H,7-8H2,(H2,20,23);4,7H,2-3H2,1H3;1-2H/t15-;12?,13-;4-;/m010./s1.
What are the key properties of acetylene;(5aR)-1-(3-ethynylphenyl)-5,5-difluoro-4,4a,5a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide;1-[4-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one?
acetylene;(5aR)-1-(3-ethynylphenyl)-5,5-difluoro-4,4a,5a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide;1-[4-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 835.91 g/mol, XLogP of 1.83, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(5aR)-1-(3-ethynylphenyl)-5,5-difluoro-4,4a,5a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide;1-[4-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 144793299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).