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

C29H26F4N6O2 — CID 56591221

IUPACN-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)C[C@H](C(F)(F)F)C1
InChIInChI=1S/C29H26F4N6O2/c1-41-25-4-2-3-23(30)22(25)16-38-14-19(29(31,32)33)12-20(15-38)35-28(40)17-5-7-24-21(11-17)27(37-36-24)18-6-8-26-34-9-10-39(26)13-18/h2-11,13,19-20H,12,14-16H2,1H3,(H,35,40)(H,36,37)/t19-,20+/m0/s1
InChIKeyXPMXTVNPOHZJTA-VQTJNVASSA-N
MW566.56 g/mol
LogP5.21
Rot. Bonds6

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

N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1H-indazole-5-carboxamide (PubChem CID 56591221) has the molecular formula C29H26F4N6O2 and a molecular weight of 566.56 g/mol. Its IUPAC name is N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1H-indazole-5-carboxamide
PubChem CID56591221
Molecular FormulaC29H26F4N6O2
Molecular Weight566.56 g/mol
Exact Mass566.21
IUPAC NameN-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)C[C@H](C(F)(F)F)C1
InChIInChI=1S/C29H26F4N6O2/c1-41-25-4-2-3-23(30)22(25)16-38-14-19(29(31,32)33)12-20(15-38)35-28(40)17-5-7-24-21(11-17)27(37-36-24)18-6-8-26-34-9-10-39(26)13-18/h2-11,13,19-20H,12,14-16H2,1H3,(H,35,40)(H,36,37)/t19-,20+/m0/s1
InChIKeyXPMXTVNPOHZJTA-VQTJNVASSA-N
XLogP5.21
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.56
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1H-indazole-5-carboxamide (CID 56591221) is N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)C[C@H](C(F)(F)F)C1.
What is the InChIKey of N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1H-indazole-5-carboxamide?
The InChIKey is XPMXTVNPOHZJTA-VQTJNVASSA-N. The full InChI is InChI=1S/C29H26F4N6O2/c1-41-25-4-2-3-23(30)22(25)16-38-14-19(29(31,32)33)12-20(15-38)35-28(40)17-5-7-24-21(11-17)27(37-36-24)18-6-8-26-34-9-10-39(26)13-18/h2-11,13,19-20H,12,14-16H2,1H3,(H,35,40)(H,36,37)/t19-,20+/m0/s1.
What are the key properties of N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1H-indazole-5-carboxamide?
N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1H-indazole-5-carboxamide has a molecular weight of 566.56 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1H-indazole-5-carboxamide is sourced from PubChem (CID 56591221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).