N-[(3R,6S)-6-carbamoyl-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide

C27H27FN6O3 — CID 70652196

IUPACN-[(3R,6S)-6-carbamoyl-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CC[C@H]1C(N)=O
InChIInChI=1S/C27H27FN6O3/c1-37-24-4-2-3-21(28)20(24)15-34-14-18(6-8-23(34)26(29)35)31-27(36)17-5-7-22-19(13-17)25(33-32-22)16-9-11-30-12-10-16/h2-5,7,9-13,18,23H,6,8,14-15H2,1H3,(H2,29,35)(H,31,36)(H,32,33)/t18-,23+/m1/s1
InChIKeyQVCNURRJWQRMTO-JPYJTQIMSA-N
MW502.55 g/mol
LogP3.02
Rot. Bonds7

About N-[(3R,6S)-6-carbamoyl-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide

N-[(3R,6S)-6-carbamoyl-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide (PubChem CID 70652196) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is N-[(3R,6S)-6-carbamoyl-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-carbamoyl-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
PubChem CID70652196
Molecular FormulaC27H27FN6O3
Molecular Weight502.55 g/mol
Exact Mass502.21
IUPAC NameN-[(3R,6S)-6-carbamoyl-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CC[C@H]1C(N)=O
InChIInChI=1S/C27H27FN6O3/c1-37-24-4-2-3-21(28)20(24)15-34-14-18(6-8-23(34)26(29)35)31-27(36)17-5-7-22-19(13-17)25(33-32-22)16-9-11-30-12-10-16/h2-5,7,9-13,18,23H,6,8,14-15H2,1H3,(H2,29,35)(H,31,36)(H,32,33)/t18-,23+/m1/s1
InChIKeyQVCNURRJWQRMTO-JPYJTQIMSA-N
XLogP3.02
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-carbamoyl-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-6-carbamoyl-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide (CID 70652196) is N-[(3R,6S)-6-carbamoyl-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,6S)-6-carbamoyl-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-carbamoyl-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CC[C@H]1C(N)=O.
What is the InChIKey of N-[(3R,6S)-6-carbamoyl-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The InChIKey is QVCNURRJWQRMTO-JPYJTQIMSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-37-24-4-2-3-21(28)20(24)15-34-14-18(6-8-23(34)26(29)35)31-27(36)17-5-7-22-19(13-17)25(33-32-22)16-9-11-30-12-10-16/h2-5,7,9-13,18,23H,6,8,14-15H2,1H3,(H2,29,35)(H,31,36)(H,32,33)/t18-,23+/m1/s1.
What are the key properties of N-[(3R,6S)-6-carbamoyl-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
N-[(3R,6S)-6-carbamoyl-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-carbamoyl-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).