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

C24H26FN7O4 — CID 146569545

IUPAC5-[1-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@H]3CCOC[C@H]3F)c3ncccc23)nc2c(C(=O)NC3COC[C@H]3O)cnn12
InChIInChI=1S/C24H26FN7O4/c1-26-21-7-17(29-23-14(8-28-32(21)23)24(34)30-18-11-36-12-20(18)33)15-9-31(19-4-6-35-10-16(19)25)22-13(15)3-2-5-27-22/h2-3,5,7-9,16,18-20,26,33H,4,6,10-12H2,1H3,(H,30,34)/t16-,18?,19+,20-/m1/s1
InChIKeyAGZPZNRTAMSAHZ-REINYZJRSA-N
MW495.52 g/mol
LogP1.58
Rot. Bonds5

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

5-[1-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146569545) has the molecular formula C24H26FN7O4 and a molecular weight of 495.52 g/mol. Its IUPAC name is 5-[1-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[1-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146569545
Molecular FormulaC24H26FN7O4
Molecular Weight495.52 g/mol
Exact Mass495.20
IUPAC Name5-[1-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@H]3CCOC[C@H]3F)c3ncccc23)nc2c(C(=O)NC3COC[C@H]3O)cnn12
InChIInChI=1S/C24H26FN7O4/c1-26-21-7-17(29-23-14(8-28-32(21)23)24(34)30-18-11-36-12-20(18)33)15-9-31(19-4-6-35-10-16(19)25)22-13(15)3-2-5-27-22/h2-3,5,7-9,16,18-20,26,33H,4,6,10-12H2,1H3,(H,30,34)/t16-,18?,19+,20-/m1/s1
InChIKeyAGZPZNRTAMSAHZ-REINYZJRSA-N
XLogP1.58
TPSA127.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[1-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146569545) is 5-[1-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[1-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[1-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn([C@H]3CCOC[C@H]3F)c3ncccc23)nc2c(C(=O)NC3COC[C@H]3O)cnn12.
What is the InChIKey of 5-[1-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is AGZPZNRTAMSAHZ-REINYZJRSA-N. The full InChI is InChI=1S/C24H26FN7O4/c1-26-21-7-17(29-23-14(8-28-32(21)23)24(34)30-18-11-36-12-20(18)33)15-9-31(19-4-6-35-10-16(19)25)22-13(15)3-2-5-27-22/h2-3,5,7-9,16,18-20,26,33H,4,6,10-12H2,1H3,(H,30,34)/t16-,18?,19+,20-/m1/s1.
What are the key properties of 5-[1-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[1-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 495.52 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146569545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).