N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-(3-pyrrolidin-1-ylpyrrolo[3,2-b]pyridin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H23FN8O — CID 137449180

IUPACN-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-(3-pyrrolidin-1-ylpyrrolo[3,2-b]pyridin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-n2cc(N3CCCC3)c3ncccc32)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C22H23FN8O/c1-24-18-10-19(28-21-13(11-26-31(18)21)22(32)27-15-9-14(15)23)30-12-17(29-7-2-3-8-29)20-16(30)5-4-6-25-20/h4-6,10-12,14-15,24H,2-3,7-9H2,1H3,(H,27,32)/t14-,15+/m0/s1
InChIKeyNVNTWEJILSHTOQ-LSDHHAIUSA-N
MW434.48 g/mol
LogP2.55
Rot. Bonds5

About N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-(3-pyrrolidin-1-ylpyrrolo[3,2-b]pyridin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-(3-pyrrolidin-1-ylpyrrolo[3,2-b]pyridin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137449180) has the molecular formula C22H23FN8O and a molecular weight of 434.48 g/mol. Its IUPAC name is N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-(3-pyrrolidin-1-ylpyrrolo[3,2-b]pyridin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-(3-pyrrolidin-1-ylpyrrolo[3,2-b]pyridin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137449180
Molecular FormulaC22H23FN8O
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC NameN-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-(3-pyrrolidin-1-ylpyrrolo[3,2-b]pyridin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-n2cc(N3CCCC3)c3ncccc32)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C22H23FN8O/c1-24-18-10-19(28-21-13(11-26-31(18)21)22(32)27-15-9-14(15)23)30-12-17(29-7-2-3-8-29)20-16(30)5-4-6-25-20/h4-6,10-12,14-15,24H,2-3,7-9H2,1H3,(H,27,32)/t14-,15+/m0/s1
InChIKeyNVNTWEJILSHTOQ-LSDHHAIUSA-N
XLogP2.55
TPSA92.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-(3-pyrrolidin-1-ylpyrrolo[3,2-b]pyridin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-(3-pyrrolidin-1-ylpyrrolo[3,2-b]pyridin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137449180) is N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-(3-pyrrolidin-1-ylpyrrolo[3,2-b]pyridin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-(3-pyrrolidin-1-ylpyrrolo[3,2-b]pyridin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-(3-pyrrolidin-1-ylpyrrolo[3,2-b]pyridin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-n2cc(N3CCCC3)c3ncccc32)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12.
What is the InChIKey of N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-(3-pyrrolidin-1-ylpyrrolo[3,2-b]pyridin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NVNTWEJILSHTOQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H23FN8O/c1-24-18-10-19(28-21-13(11-26-31(18)21)22(32)27-15-9-14(15)23)30-12-17(29-7-2-3-8-29)20-16(30)5-4-6-25-20/h4-6,10-12,14-15,24H,2-3,7-9H2,1H3,(H,27,32)/t14-,15+/m0/s1.
What are the key properties of N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-(3-pyrrolidin-1-ylpyrrolo[3,2-b]pyridin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-(3-pyrrolidin-1-ylpyrrolo[3,2-b]pyridin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 434.48 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-(3-pyrrolidin-1-ylpyrrolo[3,2-b]pyridin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137449180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).