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

C23H24FN7O3 — CID 146560015

IUPACN-[(2S)-2-fluorocyclobutyl]-5-[7-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cnc3n([C@@H]4COC[C@H]4O)cccc2-3)nc2c(C(=O)NC3CC[C@@H]3F)cnn12
InChIInChI=1S/C23H24FN7O3/c1-25-20-7-17(28-22-14(9-27-31(20)22)23(33)29-16-5-4-15(16)24)13-8-26-21-12(13)3-2-6-30(21)18-10-34-11-19(18)32/h2-3,6-9,15-16,18-19,25,32H,4-5,10-11H2,1H3,(H,29,33)/t15-,16?,18+,19+/m0/s1
InChIKeyWKRORBZMZFREEC-IOWXSEBVSA-N
MW465.49 g/mol
LogP1.90
Rot. Bonds5

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

N-[(2S)-2-fluorocyclobutyl]-5-[7-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146560015) has the molecular formula C23H24FN7O3 and a molecular weight of 465.49 g/mol. Its IUPAC name is N-[(2S)-2-fluorocyclobutyl]-5-[7-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-fluorocyclobutyl]-5-[7-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146560015
Molecular FormulaC23H24FN7O3
Molecular Weight465.49 g/mol
Exact Mass465.19
IUPAC NameN-[(2S)-2-fluorocyclobutyl]-5-[7-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cnc3n([C@@H]4COC[C@H]4O)cccc2-3)nc2c(C(=O)NC3CC[C@@H]3F)cnn12
InChIInChI=1S/C23H24FN7O3/c1-25-20-7-17(28-22-14(9-27-31(20)22)23(33)29-16-5-4-15(16)24)13-8-26-21-12(13)3-2-6-30(21)18-10-34-11-19(18)32/h2-3,6-9,15-16,18-19,25,32H,4-5,10-11H2,1H3,(H,29,33)/t15-,16?,18+,19+/m0/s1
InChIKeyWKRORBZMZFREEC-IOWXSEBVSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-fluorocyclobutyl]-5-[7-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(2S)-2-fluorocyclobutyl]-5-[7-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146560015) is N-[(2S)-2-fluorocyclobutyl]-5-[7-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-fluorocyclobutyl]-5-[7-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(2S)-2-fluorocyclobutyl]-5-[7-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cnc3n([C@@H]4COC[C@H]4O)cccc2-3)nc2c(C(=O)NC3CC[C@@H]3F)cnn12.
What is the InChIKey of N-[(2S)-2-fluorocyclobutyl]-5-[7-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WKRORBZMZFREEC-IOWXSEBVSA-N. The full InChI is InChI=1S/C23H24FN7O3/c1-25-20-7-17(28-22-14(9-27-31(20)22)23(33)29-16-5-4-15(16)24)13-8-26-21-12(13)3-2-6-30(21)18-10-34-11-19(18)32/h2-3,6-9,15-16,18-19,25,32H,4-5,10-11H2,1H3,(H,29,33)/t15-,16?,18+,19+/m0/s1.
What are the key properties of N-[(2S)-2-fluorocyclobutyl]-5-[7-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(2S)-2-fluorocyclobutyl]-5-[7-[(3R,4S)-4-hydroxyoxolan-3-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 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-fluorocyclobutyl]-5-[7-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146560015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).