N-[(1R,2S)-2-fluorocyclopropyl]-5-[1-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H24FN7O3 — CID 146560345

IUPACN-[(1R,2S)-2-fluorocyclopropyl]-5-[1-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@@H]3CCOC[C@H]3O)c3ncccc23)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C23H24FN7O3/c1-25-20-8-16(28-22-13(9-27-31(20)22)23(33)29-17-7-15(17)24)14-10-30(18-4-6-34-11-19(18)32)21-12(14)3-2-5-26-21/h2-3,5,8-10,15,17-19,25,32H,4,6-7,11H2,1H3,(H,29,33)/t15-,17+,18+,19+/m0/s1
InChIKeyNOGHWTBTBBWZEE-JCHJZTRSSA-N
MW465.49 g/mol
LogP1.95
Rot. Bonds5

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

N-[(1R,2S)-2-fluorocyclopropyl]-5-[1-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146560345) has the molecular formula C23H24FN7O3 and a molecular weight of 465.49 g/mol. Its IUPAC name is N-[(1R,2S)-2-fluorocyclopropyl]-5-[1-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-fluorocyclopropyl]-5-[1-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146560345
Molecular FormulaC23H24FN7O3
Molecular Weight465.49 g/mol
Exact Mass465.19
IUPAC NameN-[(1R,2S)-2-fluorocyclopropyl]-5-[1-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@@H]3CCOC[C@H]3O)c3ncccc23)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C23H24FN7O3/c1-25-20-8-16(28-22-13(9-27-31(20)22)23(33)29-17-7-15(17)24)14-10-30(18-4-6-34-11-19(18)32)21-12(14)3-2-5-26-21/h2-3,5,8-10,15,17-19,25,32H,4,6-7,11H2,1H3,(H,29,33)/t15-,17+,18+,19+/m0/s1
InChIKeyNOGHWTBTBBWZEE-JCHJZTRSSA-N
XLogP1.95
TPSA118.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-fluorocyclopropyl]-5-[1-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1R,2S)-2-fluorocyclopropyl]-5-[1-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146560345) is N-[(1R,2S)-2-fluorocyclopropyl]-5-[1-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-fluorocyclopropyl]-5-[1-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-fluorocyclopropyl]-5-[1-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn([C@@H]3CCOC[C@H]3O)c3ncccc23)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12.
What is the InChIKey of N-[(1R,2S)-2-fluorocyclopropyl]-5-[1-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NOGHWTBTBBWZEE-JCHJZTRSSA-N. The full InChI is InChI=1S/C23H24FN7O3/c1-25-20-8-16(28-22-13(9-27-31(20)22)23(33)29-17-7-15(17)24)14-10-30(18-4-6-34-11-19(18)32)21-12(14)3-2-5-26-21/h2-3,5,8-10,15,17-19,25,32H,4,6-7,11H2,1H3,(H,29,33)/t15-,17+,18+,19+/m0/s1.
What are the key properties of N-[(1R,2S)-2-fluorocyclopropyl]-5-[1-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1R,2S)-2-fluorocyclopropyl]-5-[1-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 465.49 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-fluorocyclopropyl]-5-[1-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146560345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).