(3S)-1-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)piperidine-3-carboxamide

C21H20ClFN8O — CID 139365199

IUPAC(3S)-1-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)piperidine-3-carboxamide
SMILESCn1cc(NC(=O)[C@H]2CCCN(c3ccnc(-c4cnc5cc(F)c(Cl)cn45)n3)C2)cn1
InChIInChI=1S/C21H20ClFN8O/c1-29-11-14(8-26-29)27-21(32)13-3-2-6-30(10-13)18-4-5-24-20(28-18)17-9-25-19-7-16(23)15(22)12-31(17)19/h4-5,7-9,11-13H,2-3,6,10H2,1H3,(H,27,32)/t13-/m0/s1
InChIKeyBRBDNACLOLEWQG-ZDUSSCGKSA-N
MW454.90 g/mol
LogP3.17
Rot. Bonds4

About (3S)-1-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)piperidine-3-carboxamide

(3S)-1-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)piperidine-3-carboxamide (PubChem CID 139365199) has the molecular formula C21H20ClFN8O and a molecular weight of 454.90 g/mol. Its IUPAC name is (3S)-1-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)piperidine-3-carboxamide
PubChem CID139365199
Molecular FormulaC21H20ClFN8O
Molecular Weight454.90 g/mol
Exact Mass454.14
IUPAC Name(3S)-1-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)piperidine-3-carboxamide
SMILESCn1cc(NC(=O)[C@H]2CCCN(c3ccnc(-c4cnc5cc(F)c(Cl)cn45)n3)C2)cn1
InChIInChI=1S/C21H20ClFN8O/c1-29-11-14(8-26-29)27-21(32)13-3-2-6-30(10-13)18-4-5-24-20(28-18)17-9-25-19-7-16(23)15(22)12-31(17)19/h4-5,7-9,11-13H,2-3,6,10H2,1H3,(H,27,32)/t13-/m0/s1
InChIKeyBRBDNACLOLEWQG-ZDUSSCGKSA-N
XLogP3.17
TPSA93.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.90
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)piperidine-3-carboxamide (CID 139365199) is (3S)-1-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)piperidine-3-carboxamide is Cn1cc(NC(=O)[C@H]2CCCN(c3ccnc(-c4cnc5cc(F)c(Cl)cn45)n3)C2)cn1.
What is the InChIKey of (3S)-1-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)piperidine-3-carboxamide?
The InChIKey is BRBDNACLOLEWQG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20ClFN8O/c1-29-11-14(8-26-29)27-21(32)13-3-2-6-30(10-13)18-4-5-24-20(28-18)17-9-25-19-7-16(23)15(22)12-31(17)19/h4-5,7-9,11-13H,2-3,6,10H2,1H3,(H,27,32)/t13-/m0/s1.
What are the key properties of (3S)-1-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)piperidine-3-carboxamide?
(3S)-1-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)piperidine-3-carboxamide has a molecular weight of 454.90 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 139365199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).