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

C33H37FN6O4 — CID 56591339

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(4-hydroxypiperidine-1-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)N1CCC(O)CC1
InChIInChI=1S/C33H37FN6O4/c1-20-16-21(10-13-35-20)31-25-17-22(6-8-28(25)37-38-31)32(42)36-23-7-9-29(33(43)39-14-11-24(41)12-15-39)40(18-23)19-26-27(34)4-3-5-30(26)44-2/h3-6,8,10,13,16-17,23-24,29,41H,7,9,11-12,14-15,18-19H2,1-2H3,(H,36,42)(H,37,38)/t23-,29+/m1/s1
InChIKeyHKZIVOGNJIQLNX-BTYSJIOQSA-N
MW600.70 g/mol
LogP3.83
Rot. Bonds7

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

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(4-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 56591339) has the molecular formula C33H37FN6O4 and a molecular weight of 600.70 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(4-hydroxypiperidine-1-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-(4-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID56591339
Molecular FormulaC33H37FN6O4
Molecular Weight600.70 g/mol
Exact Mass600.29
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(4-hydroxypiperidine-1-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)N1CCC(O)CC1
InChIInChI=1S/C33H37FN6O4/c1-20-16-21(10-13-35-20)31-25-17-22(6-8-28(25)37-38-31)32(42)36-23-7-9-29(33(43)39-14-11-24(41)12-15-39)40(18-23)19-26-27(34)4-3-5-30(26)44-2/h3-6,8,10,13,16-17,23-24,29,41H,7,9,11-12,14-15,18-19H2,1-2H3,(H,36,42)(H,37,38)/t23-,29+/m1/s1
InChIKeyHKZIVOGNJIQLNX-BTYSJIOQSA-N
XLogP3.83
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.70
LogP ≤ 53.83
H-Bond Donors ≤ 53
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-(4-hydroxypiperidine-1-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-(4-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 56591339) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(4-hydroxypiperidine-1-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-(4-hydroxypiperidine-1-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-(4-hydroxypiperidine-1-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)N1CCC(O)CC1.
What is the InChIKey of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(4-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is HKZIVOGNJIQLNX-BTYSJIOQSA-N. The full InChI is InChI=1S/C33H37FN6O4/c1-20-16-21(10-13-35-20)31-25-17-22(6-8-28(25)37-38-31)32(42)36-23-7-9-29(33(43)39-14-11-24(41)12-15-39)40(18-23)19-26-27(34)4-3-5-30(26)44-2/h3-6,8,10,13,16-17,23-24,29,41H,7,9,11-12,14-15,18-19H2,1-2H3,(H,36,42)(H,37,38)/t23-,29+/m1/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(4-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(4-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 600.70 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 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-(4-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 56591339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).