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

C25H28FN7O3 — CID 146559249

IUPACN-[(1S,2S)-2-fluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-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]3OC)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@@H]3F)cnn12
InChIInChI=1S/C25H28FN7O3/c1-27-22-10-19(30-24-15(11-29-33(22)24)25(34)31-18-6-5-17(18)26)16-12-32(23-14(16)4-3-8-28-23)20-7-9-36-13-21(20)35-2/h3-4,8,10-12,17-18,20-21,27H,5-7,9,13H2,1-2H3,(H,31,34)/t17-,18-,20+,21-/m0/s1
InChIKeyQGDGQZFDFLOKMY-MMKMLUHNSA-N
MW493.54 g/mol
LogP2.99
Rot. Bonds6

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

N-[(1S,2S)-2-fluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146559249) has the molecular formula C25H28FN7O3 and a molecular weight of 493.54 g/mol. Its IUPAC name is N-[(1S,2S)-2-fluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-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-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146559249
Molecular FormulaC25H28FN7O3
Molecular Weight493.54 g/mol
Exact Mass493.22
IUPAC NameN-[(1S,2S)-2-fluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-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]3OC)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@@H]3F)cnn12
InChIInChI=1S/C25H28FN7O3/c1-27-22-10-19(30-24-15(11-29-33(22)24)25(34)31-18-6-5-17(18)26)16-12-32(23-14(16)4-3-8-28-23)20-7-9-36-13-21(20)35-2/h3-4,8,10-12,17-18,20-21,27H,5-7,9,13H2,1-2H3,(H,31,34)/t17-,18-,20+,21-/m0/s1
InChIKeyQGDGQZFDFLOKMY-MMKMLUHNSA-N
XLogP2.99
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-fluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-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-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146559249) is N-[(1S,2S)-2-fluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-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-[1-[(3R,4R)-3-methoxyoxan-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-[1-[(3R,4R)-3-methoxyoxan-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]3OC)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@@H]3F)cnn12.
What is the InChIKey of N-[(1S,2S)-2-fluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QGDGQZFDFLOKMY-MMKMLUHNSA-N. The full InChI is InChI=1S/C25H28FN7O3/c1-27-22-10-19(30-24-15(11-29-33(22)24)25(34)31-18-6-5-17(18)26)16-12-32(23-14(16)4-3-8-28-23)20-7-9-36-13-21(20)35-2/h3-4,8,10-12,17-18,20-21,27H,5-7,9,13H2,1-2H3,(H,31,34)/t17-,18-,20+,21-/m0/s1.
What are the key properties of N-[(1S,2S)-2-fluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S,2S)-2-fluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 493.54 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-fluorocyclobutyl]-5-[1-[(3R,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146559249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).