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

C32H35FN6O3 — CID 70652194

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)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(=O)N1CCCCC1
InChIInChI=1S/C32H35FN6O3/c1-42-29-7-5-6-26(33)25(29)20-39-19-23(9-11-28(39)32(41)38-16-3-2-4-17-38)35-31(40)22-8-10-27-24(18-22)30(37-36-27)21-12-14-34-15-13-21/h5-8,10,12-15,18,23,28H,2-4,9,11,16-17,19-20H2,1H3,(H,35,40)(H,36,37)/t23-,28+/m1/s1
InChIKeyROTSIKVGLFJOFD-LXFBAYGMSA-N
MW570.67 g/mol
LogP4.55
Rot. Bonds7

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

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide (PubChem CID 70652194) has the molecular formula C32H35FN6O3 and a molecular weight of 570.67 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
PubChem CID70652194
Molecular FormulaC32H35FN6O3
Molecular Weight570.67 g/mol
Exact Mass570.28
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)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(=O)N1CCCCC1
InChIInChI=1S/C32H35FN6O3/c1-42-29-7-5-6-26(33)25(29)20-39-19-23(9-11-28(39)32(41)38-16-3-2-4-17-38)35-31(40)22-8-10-27-24(18-22)30(37-36-27)21-12-14-34-15-13-21/h5-8,10,12-15,18,23,28H,2-4,9,11,16-17,19-20H2,1H3,(H,35,40)(H,36,37)/t23-,28+/m1/s1
InChIKeyROTSIKVGLFJOFD-LXFBAYGMSA-N
XLogP4.55
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide (CID 70652194) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)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(=O)N1CCCCC1.
What is the InChIKey of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The InChIKey is ROTSIKVGLFJOFD-LXFBAYGMSA-N. The full InChI is InChI=1S/C32H35FN6O3/c1-42-29-7-5-6-26(33)25(29)20-39-19-23(9-11-28(39)32(41)38-16-3-2-4-17-38)35-31(40)22-8-10-27-24(18-22)30(37-36-27)21-12-14-34-15-13-21/h5-8,10,12-15,18,23,28H,2-4,9,11,16-17,19-20H2,1H3,(H,35,40)(H,36,37)/t23-,28+/m1/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide has a molecular weight of 570.67 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(piperidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).