1-[(2R,4S)-4-[4-amino-3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C26H26FN7O2 — CID 162382510

IUPAC1-[(2R,4S)-4-[4-amino-3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(CC)c4cc3F)c3c(N)nccc32)C[C@@H]1COC
InChIInChI=1S/C26H26FN7O2/c1-4-24(35)33-13-17(11-18(33)14-36-3)34-22-8-9-29-26(28)25(22)20(31-34)7-6-16-10-21-23(12-19(16)27)32(5-2)15-30-21/h4,8-10,12,15,17-18H,1,5,11,13-14H2,2-3H3,(H2,28,29)/t17-,18+/m0/s1
InChIKeyMWNSHXSDKCHDJS-ZWKOTPCHSA-N
MW487.54 g/mol
LogP2.90
Rot. Bonds5

About 1-[(2R,4S)-4-[4-amino-3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(2R,4S)-4-[4-amino-3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162382510) has the molecular formula C26H26FN7O2 and a molecular weight of 487.54 g/mol. Its IUPAC name is 1-[(2R,4S)-4-[4-amino-3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,4S)-4-[4-amino-3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID162382510
Molecular FormulaC26H26FN7O2
Molecular Weight487.54 g/mol
Exact Mass487.21
IUPAC Name1-[(2R,4S)-4-[4-amino-3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(CC)c4cc3F)c3c(N)nccc32)C[C@@H]1COC
InChIInChI=1S/C26H26FN7O2/c1-4-24(35)33-13-17(11-18(33)14-36-3)34-22-8-9-29-26(28)25(22)20(31-34)7-6-16-10-21-23(12-19(16)27)32(5-2)15-30-21/h4,8-10,12,15,17-18H,1,5,11,13-14H2,2-3H3,(H2,28,29)/t17-,18+/m0/s1
InChIKeyMWNSHXSDKCHDJS-ZWKOTPCHSA-N
XLogP2.90
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S)-4-[4-amino-3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162382057
1-[(2R)-4-[4-amino-3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(difluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170388898
2-[(2R,4S)-4-[4-amino-3-[2-(6-chloro-1-ethyl-7-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile
CID 162382231
1-[(2R)-4-[4-amino-3-[2-(1-ethyl-6,7-difluorobenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170393528
1-[(2R,4S)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162382344
1-[(2R)-4-[4-amino-3-[2-(1-methylindazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162382582
1-[(2R)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)-6,7-dihydrobenzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170390662
1-[(2R)-4-[4-amino-5-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170392867
1-[(2S,4S)-4-[4-amino-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-ethylpyrrolidin-1-yl]prop-2-en-1-one
CID 170386866
5-amino-3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162381836
3-[2-[6-fluoro-1-(oxetan-3-yl)benzimidazol-5-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381766
1-[(4S)-4-[4-amino-3-[2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(difluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170396420

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-[4-amino-3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,4S)-4-[4-amino-3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 162382510) is 1-[(2R,4S)-4-[4-amino-3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,4S)-4-[4-amino-3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,4S)-4-[4-amino-3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(CC)c4cc3F)c3c(N)nccc32)C[C@@H]1COC.
What is the InChIKey of 1-[(2R,4S)-4-[4-amino-3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is MWNSHXSDKCHDJS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H26FN7O2/c1-4-24(35)33-13-17(11-18(33)14-36-3)34-22-8-9-29-26(28)25(22)20(31-34)7-6-16-10-21-23(12-19(16)27)32(5-2)15-30-21/h4,8-10,12,15,17-18H,1,5,11,13-14H2,2-3H3,(H2,28,29)/t17-,18+/m0/s1.
What are the key properties of 1-[(2R,4S)-4-[4-amino-3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2R,4S)-4-[4-amino-3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 487.54 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-[4-amino-3-[2-(1-ethyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162382510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).