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

C24H26FN7O3 — CID 146560446

IUPACN-[(1S,2S)-2-fluorocyclobutyl]-5-[7-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cnc3n([C@@H]4CCOC[C@H]4O)cccc2-3)nc2c(C(=O)N[C@H]3CC[C@@H]3F)cnn12
InChIInChI=1S/C24H26FN7O3/c1-26-21-9-18(29-23-15(11-28-32(21)23)24(34)30-17-5-4-16(17)25)14-10-27-22-13(14)3-2-7-31(22)19-6-8-35-12-20(19)33/h2-3,7,9-11,16-17,19-20,26,33H,4-6,8,12H2,1H3,(H,30,34)/t16-,17-,19+,20+/m0/s1
InChIKeyBPXOUHOFALPBGV-RAUXBKROSA-N
MW479.52 g/mol
LogP2.29
Rot. Bonds5

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

N-[(1S,2S)-2-fluorocyclobutyl]-5-[7-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146560446) has the molecular formula C24H26FN7O3 and a molecular weight of 479.52 g/mol. Its IUPAC name is N-[(1S,2S)-2-fluorocyclobutyl]-5-[7-[(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-[(1S,2S)-2-fluorocyclobutyl]-5-[7-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146560446
Molecular FormulaC24H26FN7O3
Molecular Weight479.52 g/mol
Exact Mass479.21
IUPAC NameN-[(1S,2S)-2-fluorocyclobutyl]-5-[7-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cnc3n([C@@H]4CCOC[C@H]4O)cccc2-3)nc2c(C(=O)N[C@H]3CC[C@@H]3F)cnn12
InChIInChI=1S/C24H26FN7O3/c1-26-21-9-18(29-23-15(11-28-32(21)23)24(34)30-17-5-4-16(17)25)14-10-27-22-13(14)3-2-7-31(22)19-6-8-35-12-20(19)33/h2-3,7,9-11,16-17,19-20,26,33H,4-6,8,12H2,1H3,(H,30,34)/t16-,17-,19+,20+/m0/s1
InChIKeyBPXOUHOFALPBGV-RAUXBKROSA-N
XLogP2.29
TPSA118.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-fluorocyclobutyl]-5-[7-[(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-[(1S,2S)-2-fluorocyclobutyl]-5-[7-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146560446) is N-[(1S,2S)-2-fluorocyclobutyl]-5-[7-[(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-[(1S,2S)-2-fluorocyclobutyl]-5-[7-[(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-[(1S,2S)-2-fluorocyclobutyl]-5-[7-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cnc3n([C@@H]4CCOC[C@H]4O)cccc2-3)nc2c(C(=O)N[C@H]3CC[C@@H]3F)cnn12.
What is the InChIKey of N-[(1S,2S)-2-fluorocyclobutyl]-5-[7-[(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 BPXOUHOFALPBGV-RAUXBKROSA-N. The full InChI is InChI=1S/C24H26FN7O3/c1-26-21-9-18(29-23-15(11-28-32(21)23)24(34)30-17-5-4-16(17)25)14-10-27-22-13(14)3-2-7-31(22)19-6-8-35-12-20(19)33/h2-3,7,9-11,16-17,19-20,26,33H,4-6,8,12H2,1H3,(H,30,34)/t16-,17-,19+,20+/m0/s1.
What are the key properties of N-[(1S,2S)-2-fluorocyclobutyl]-5-[7-[(3S,4R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S,2S)-2-fluorocyclobutyl]-5-[7-[(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 479.52 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-fluorocyclobutyl]-5-[7-[(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 146560446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).