5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H29FN8O2 — CID 146559213

IUPAC5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@H]3CN(C)C[C@@H]3F)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIInChI=1S/C25H29FN8O2/c1-27-22-9-19(30-24-15(10-29-34(22)24)25(35)31-18-6-7-21(18)36-3)16-11-33(20-13-32(2)12-17(20)26)23-14(16)5-4-8-28-23/h4-5,8-11,17-18,20-21,27H,6-7,12-13H2,1-3H3,(H,31,35)/t17-,18-,20-,21-/m0/s1
InChIKeyMHPMSBMOOMHTQB-QIJZPMMNSA-N
MW492.56 g/mol
LogP2.52
Rot. Bonds6

About 5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146559213) has the molecular formula C25H29FN8O2 and a molecular weight of 492.56 g/mol. Its IUPAC name is 5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146559213
Molecular FormulaC25H29FN8O2
Molecular Weight492.56 g/mol
Exact Mass492.24
IUPAC Name5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@H]3CN(C)C[C@@H]3F)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIInChI=1S/C25H29FN8O2/c1-27-22-9-19(30-24-15(10-29-34(22)24)25(35)31-18-6-7-21(18)36-3)16-11-33(20-13-32(2)12-17(20)26)23-14(16)5-4-8-28-23/h4-5,8-11,17-18,20-21,27H,6-7,12-13H2,1-3H3,(H,31,35)/t17-,18-,20-,21-/m0/s1
InChIKeyMHPMSBMOOMHTQB-QIJZPMMNSA-N
XLogP2.52
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146559213) is 5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn([C@H]3CN(C)C[C@@H]3F)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12.
What is the InChIKey of 5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MHPMSBMOOMHTQB-QIJZPMMNSA-N. The full InChI is InChI=1S/C25H29FN8O2/c1-27-22-9-19(30-24-15(10-29-34(22)24)25(35)31-18-6-7-21(18)36-3)16-11-33(20-13-32(2)12-17(20)26)23-14(16)5-4-8-28-23/h4-5,8-11,17-18,20-21,27H,6-7,12-13H2,1-3H3,(H,31,35)/t17-,18-,20-,21-/m0/s1.
What are the key properties of 5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 492.56 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146559213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).