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

C32H35FN6O4 — CID 56591361

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(morpholine-4-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C32H35FN6O4/c1-20-16-21(10-11-34-20)30-24-17-22(6-8-27(24)36-37-30)31(40)35-23-7-9-28(32(41)38-12-14-43-15-13-38)39(18-23)19-25-26(33)4-3-5-29(25)42-2/h3-6,8,10-11,16-17,23,28H,7,9,12-15,18-19H2,1-2H3,(H,35,40)(H,36,37)/t23-,28+/m1/s1
InChIKeySBUNUJSYMHWUOI-LXFBAYGMSA-N
MW586.67 g/mol
LogP3.70
Rot. Bonds7

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

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(morpholine-4-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 56591361) has the molecular formula C32H35FN6O4 and a molecular weight of 586.67 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(morpholine-4-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(morpholine-4-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID56591361
Molecular FormulaC32H35FN6O4
Molecular Weight586.67 g/mol
Exact Mass586.27
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(morpholine-4-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C32H35FN6O4/c1-20-16-21(10-11-34-20)30-24-17-22(6-8-27(24)36-37-30)31(40)35-23-7-9-28(32(41)38-12-14-43-15-13-38)39(18-23)19-25-26(33)4-3-5-29(25)42-2/h3-6,8,10-11,16-17,23,28H,7,9,12-15,18-19H2,1-2H3,(H,35,40)(H,36,37)/t23-,28+/m1/s1
InChIKeySBUNUJSYMHWUOI-LXFBAYGMSA-N
XLogP3.70
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.67
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(morpholine-4-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(morpholine-4-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(morpholine-4-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 56591361) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(morpholine-4-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(morpholine-4-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(morpholine-4-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)N1CCOCC1.
What is the InChIKey of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(morpholine-4-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is SBUNUJSYMHWUOI-LXFBAYGMSA-N. The full InChI is InChI=1S/C32H35FN6O4/c1-20-16-21(10-11-34-20)30-24-17-22(6-8-27(24)36-37-30)31(40)35-23-7-9-28(32(41)38-12-14-43-15-13-38)39(18-23)19-25-26(33)4-3-5-29(25)42-2/h3-6,8,10-11,16-17,23,28H,7,9,12-15,18-19H2,1-2H3,(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-(morpholine-4-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(morpholine-4-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 586.67 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(morpholine-4-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 56591361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).