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

C31H33FN6O4 — CID 70652295

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,2-oxazolidine-2-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)N1CCCO1
InChIInChI=1S/C31H33FN6O4/c1-19-15-20(11-12-33-19)29-23-16-21(7-9-26(23)35-36-29)30(39)34-22-8-10-27(31(40)38-13-4-14-42-38)37(17-22)18-24-25(32)5-3-6-28(24)41-2/h3,5-7,9,11-12,15-16,22,27H,4,8,10,13-14,17-18H2,1-2H3,(H,34,39)(H,35,36)/t22-,27+/m1/s1
InChIKeyBEFAQISGXZKCRR-AMGIVPHBSA-N
MW572.64 g/mol
LogP4.01
Rot. Bonds7

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

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,2-oxazolidine-2-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 70652295) has the molecular formula C31H33FN6O4 and a molecular weight of 572.64 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,2-oxazolidine-2-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-(1,2-oxazolidine-2-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID70652295
Molecular FormulaC31H33FN6O4
Molecular Weight572.64 g/mol
Exact Mass572.25
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,2-oxazolidine-2-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)N1CCCO1
InChIInChI=1S/C31H33FN6O4/c1-19-15-20(11-12-33-19)29-23-16-21(7-9-26(23)35-36-29)30(39)34-22-8-10-27(31(40)38-13-4-14-42-38)37(17-22)18-24-25(32)5-3-6-28(24)41-2/h3,5-7,9,11-12,15-16,22,27H,4,8,10,13-14,17-18H2,1-2H3,(H,34,39)(H,35,36)/t22-,27+/m1/s1
InChIKeyBEFAQISGXZKCRR-AMGIVPHBSA-N
XLogP4.01
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,2-oxazolidine-2-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-(1,2-oxazolidine-2-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 70652295) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,2-oxazolidine-2-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-(1,2-oxazolidine-2-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-(1,2-oxazolidine-2-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)N1CCCO1.
What is the InChIKey of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,2-oxazolidine-2-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is BEFAQISGXZKCRR-AMGIVPHBSA-N. The full InChI is InChI=1S/C31H33FN6O4/c1-19-15-20(11-12-33-19)29-23-16-21(7-9-26(23)35-36-29)30(39)34-22-8-10-27(31(40)38-13-4-14-42-38)37(17-22)18-24-25(32)5-3-6-28(24)41-2/h3,5-7,9,11-12,15-16,22,27H,4,8,10,13-14,17-18H2,1-2H3,(H,34,39)(H,35,36)/t22-,27+/m1/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,2-oxazolidine-2-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,2-oxazolidine-2-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 572.64 g/mol, XLogP of 4.01, 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-(1,2-oxazolidine-2-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).