(3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide

C38H32F7N7O3 — CID 140707377

IUPAC(3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide
SMILESCn1nc(N)c2cccc(-c3ccc(C#CC4(O)CCOCC4)nc3[C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChIInChI=1S/C38H32F7N7O3/c1-51-30-23(3-2-4-24(30)34(46)50-51)22-6-5-21(7-8-36(54)9-11-55-12-10-36)48-29(22)26(15-18-13-19(39)16-20(40)14-18)31(35(47)53)52-33-28(32(49-52)38(43,44)45)25-17-27(25)37(33,41)42/h2-6,13-14,16,25-27,31,54H,9-12,15,17H2,1H3,(H2,46,50)(H2,47,53)/t25-,26+,27+,31?/m0/s1
InChIKeyCFDCIEKWVBHBOA-SWPWINHYSA-N
MW767.71 g/mol
LogP5.87
Rot. Bonds7

About (3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide

(3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide (PubChem CID 140707377) has the molecular formula C38H32F7N7O3 and a molecular weight of 767.71 g/mol. Its IUPAC name is (3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide.

Molecular Properties

Compound Name(3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide
PubChem CID140707377
Molecular FormulaC38H32F7N7O3
Molecular Weight767.71 g/mol
Exact Mass767.25
IUPAC Name(3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide
SMILESCn1nc(N)c2cccc(-c3ccc(C#CC4(O)CCOCC4)nc3[C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChIInChI=1S/C38H32F7N7O3/c1-51-30-23(3-2-4-24(30)34(46)50-51)22-6-5-21(7-8-36(54)9-11-55-12-10-36)48-29(22)26(15-18-13-19(39)16-20(40)14-18)31(35(47)53)52-33-28(32(49-52)38(43,44)45)25-17-27(25)37(33,41)42/h2-6,13-14,16,25-27,31,54H,9-12,15,17H2,1H3,(H2,46,50)(H2,47,53)/t25-,26+,27+,31?/m0/s1
InChIKeyCFDCIEKWVBHBOA-SWPWINHYSA-N
XLogP5.87
TPSA147.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.71
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?
The IUPAC name of (3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide (CID 140707377) is (3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide.
What is the SMILES notation for (3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?
The canonical SMILES for (3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide is Cn1nc(N)c2cccc(-c3ccc(C#CC4(O)CCOCC4)nc3[C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.
What is the InChIKey of (3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?
The InChIKey is CFDCIEKWVBHBOA-SWPWINHYSA-N. The full InChI is InChI=1S/C38H32F7N7O3/c1-51-30-23(3-2-4-24(30)34(46)50-51)22-6-5-21(7-8-36(54)9-11-55-12-10-36)48-29(22)26(15-18-13-19(39)16-20(40)14-18)31(35(47)53)52-33-28(32(49-52)38(43,44)45)25-17-27(25)37(33,41)42/h2-6,13-14,16,25-27,31,54H,9-12,15,17H2,1H3,(H2,46,50)(H2,47,53)/t25-,26+,27+,31?/m0/s1.
What are the key properties of (3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?
(3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide has a molecular weight of 767.71 g/mol, XLogP of 5.87, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide is sourced from PubChem (CID 140707377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).