acetylene;6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide

C26H22F2N4O3 — CID 144793954

IUPACacetylene;6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide
SMILESC#C.CN(C=O)CC[C@@H](O)C#Cc1cccc(-c2nc(C(N)=O)cc(-c3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C24H20F2N4O3.C2H2/c1-30(14-31)8-7-20(32)6-5-15-3-2-4-16(9-15)24-28-21(13-22(29-24)23(27)33)17-10-18(25)12-19(26)11-17;1-2/h2-4,9-14,20,32H,7-8H2,1H3,(H2,27,33);1-2H/t20-;/m0./s1
InChIKeyFKGJJEPNGHVJKC-BDQAORGHSA-N
MW476.48 g/mol
LogP2.63
Rot. Bonds7

About acetylene;6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide

acetylene;6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide (PubChem CID 144793954) has the molecular formula C26H22F2N4O3 and a molecular weight of 476.48 g/mol. Its IUPAC name is acetylene;6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Nameacetylene;6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide
PubChem CID144793954
Molecular FormulaC26H22F2N4O3
Molecular Weight476.48 g/mol
Exact Mass476.17
IUPAC Nameacetylene;6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide
SMILESC#C.CN(C=O)CC[C@@H](O)C#Cc1cccc(-c2nc(C(N)=O)cc(-c3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C24H20F2N4O3.C2H2/c1-30(14-31)8-7-20(32)6-5-15-3-2-4-16(9-15)24-28-21(13-22(29-24)23(27)33)17-10-18(25)12-19(26)11-17;1-2/h2-4,9-14,20,32H,7-8H2,1H3,(H2,27,33);1-2H/t20-;/m0./s1
InChIKeyFKGJJEPNGHVJKC-BDQAORGHSA-N
XLogP2.63
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide
CID 144793955
1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxamide
CID 144794013
3-chloro-5-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 144793652
6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide
CID 123704686
8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide
CID 144793669
2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide
CID 144793574
N,N-dimethylethanamine;2-[3-(3-hydroxy-4-oxobut-1-ynyl)phenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 144793808
(4R)-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-4-hydroxy-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 144793153
methyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxyindazole-3-carboxylate
CID 144793427
[(E)-1-[3-[4-carbamoyl-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]phenyl]-3-hydroxyoct-4-en-1-yn-4-yl] N-methylethanimidate
CID 144793595
6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide
CID 123217711
6-(3-ethynylphenyl)-4-methylpyridine-2-carboxamide
CID 144793661

Frequently Asked Questions

What is the IUPAC name of acetylene;6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of acetylene;6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide (CID 144793954) is acetylene;6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for acetylene;6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for acetylene;6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide is C#C.CN(C=O)CC[C@@H](O)C#Cc1cccc(-c2nc(C(N)=O)cc(-c3cc(F)cc(F)c3)n2)c1.
What is the InChIKey of acetylene;6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide?
The InChIKey is FKGJJEPNGHVJKC-BDQAORGHSA-N. The full InChI is InChI=1S/C24H20F2N4O3.C2H2/c1-30(14-31)8-7-20(32)6-5-15-3-2-4-16(9-15)24-28-21(13-22(29-24)23(27)33)17-10-18(25)12-19(26)11-17;1-2/h2-4,9-14,20,32H,7-8H2,1H3,(H2,27,33);1-2H/t20-;/m0./s1.
What are the key properties of acetylene;6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide?
acetylene;6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide has a molecular weight of 476.48 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 144793954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).