N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxamide

C27H34FN7O2 — CID 127053738

IUPACN-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCOc1cccc(F)c1CN1CCC[C@@H](NC(=O)N2CCC3NNC(c4ccc5nccn5c4)C3C2)C1
InChIInChI=1S/C27H34FN7O2/c1-37-24-6-2-5-22(28)20(24)16-33-11-3-4-19(15-33)30-27(36)35-12-9-23-21(17-35)26(32-31-23)18-7-8-25-29-10-13-34(25)14-18/h2,5-8,10,13-14,19,21,23,26,31-32H,3-4,9,11-12,15-17H2,1H3,(H,30,36)/t19-,21?,23?,26?/m1/s1
InChIKeyREETVNUVMZKTBB-LIDPOHHWSA-N
MW507.61 g/mol
LogP2.70
Rot. Bonds5

About N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxamide

N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 127053738) has the molecular formula C27H34FN7O2 and a molecular weight of 507.61 g/mol. Its IUPAC name is N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID127053738
Molecular FormulaC27H34FN7O2
Molecular Weight507.61 g/mol
Exact Mass507.28
IUPAC NameN-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCOc1cccc(F)c1CN1CCC[C@@H](NC(=O)N2CCC3NNC(c4ccc5nccn5c4)C3C2)C1
InChIInChI=1S/C27H34FN7O2/c1-37-24-6-2-5-22(28)20(24)16-33-11-3-4-19(15-33)30-27(36)35-12-9-23-21(17-35)26(32-31-23)18-7-8-25-29-10-13-34(25)14-18/h2,5-8,10,13-14,19,21,23,26,31-32H,3-4,9,11-12,15-17H2,1H3,(H,30,36)/t19-,21?,23?,26?/m1/s1
InChIKeyREETVNUVMZKTBB-LIDPOHHWSA-N
XLogP2.70
TPSA86.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxamide (CID 127053738) is N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxamide is COc1cccc(F)c1CN1CCC[C@@H](NC(=O)N2CCC3NNC(c4ccc5nccn5c4)C3C2)C1.
What is the InChIKey of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is REETVNUVMZKTBB-LIDPOHHWSA-N. The full InChI is InChI=1S/C27H34FN7O2/c1-37-24-6-2-5-22(28)20(24)16-33-11-3-4-19(15-33)30-27(36)35-12-9-23-21(17-35)26(32-31-23)18-7-8-25-29-10-13-34(25)14-18/h2,5-8,10,13-14,19,21,23,26,31-32H,3-4,9,11-12,15-17H2,1H3,(H,30,36)/t19-,21?,23?,26?/m1/s1.
What are the key properties of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxamide?
N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 127053738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).