3-chloro-5-[[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]pyridine-2-carboxamide

C16H15ClFN7O3 — CID 129117266

IUPAC3-chloro-5-[[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]pyridine-2-carboxamide
SMILESCO[C@@H](C)c1c(NC(=O)Nc2cnc(C(N)=O)c(Cl)c2)cnc2cc(F)nn12
InChIInChI=1S/C16H15ClFN7O3/c1-7(28-2)14-10(6-20-12-4-11(18)24-25(12)14)23-16(27)22-8-3-9(17)13(15(19)26)21-5-8/h3-7H,1-2H3,(H2,19,26)(H2,22,23,27)/t7-/m0/s1
InChIKeyXKFKPGBIOUXFEU-ZETCQYMHSA-N
MW407.79 g/mol
LogP2.37
Rot. Bonds5

About 3-chloro-5-[[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]pyridine-2-carboxamide

3-chloro-5-[[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]pyridine-2-carboxamide (PubChem CID 129117266) has the molecular formula C16H15ClFN7O3 and a molecular weight of 407.79 g/mol. Its IUPAC name is 3-chloro-5-[[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-5-[[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]pyridine-2-carboxamide
PubChem CID129117266
Molecular FormulaC16H15ClFN7O3
Molecular Weight407.79 g/mol
Exact Mass407.09
IUPAC Name3-chloro-5-[[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]pyridine-2-carboxamide
SMILESCO[C@@H](C)c1c(NC(=O)Nc2cnc(C(N)=O)c(Cl)c2)cnc2cc(F)nn12
InChIInChI=1S/C16H15ClFN7O3/c1-7(28-2)14-10(6-20-12-4-11(18)24-25(12)14)23-16(27)22-8-3-9(17)13(15(19)26)21-5-8/h3-7H,1-2H3,(H2,19,26)(H2,22,23,27)/t7-/m0/s1
InChIKeyXKFKPGBIOUXFEU-ZETCQYMHSA-N
XLogP2.37
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.79
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]pyridine-2-carboxamide?
The IUPAC name of 3-chloro-5-[[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]pyridine-2-carboxamide (CID 129117266) is 3-chloro-5-[[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]pyridine-2-carboxamide.
What is the SMILES notation for 3-chloro-5-[[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]pyridine-2-carboxamide?
The canonical SMILES for 3-chloro-5-[[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]pyridine-2-carboxamide is CO[C@@H](C)c1c(NC(=O)Nc2cnc(C(N)=O)c(Cl)c2)cnc2cc(F)nn12.
What is the InChIKey of 3-chloro-5-[[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]pyridine-2-carboxamide?
The InChIKey is XKFKPGBIOUXFEU-ZETCQYMHSA-N. The full InChI is InChI=1S/C16H15ClFN7O3/c1-7(28-2)14-10(6-20-12-4-11(18)24-25(12)14)23-16(27)22-8-3-9(17)13(15(19)26)21-5-8/h3-7H,1-2H3,(H2,19,26)(H2,22,23,27)/t7-/m0/s1.
What are the key properties of 3-chloro-5-[[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]pyridine-2-carboxamide?
3-chloro-5-[[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]pyridine-2-carboxamide has a molecular weight of 407.79 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]pyridine-2-carboxamide is sourced from PubChem (CID 129117266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).