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

C34H41FN6O3 — CID 70652964

IUPACN-[(3R,6S)-6-(dipropylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCCCN(CCC)C(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC
InChIInChI=1S/C34H41FN6O3/c1-5-16-40(17-6-2)34(43)30-13-11-25(20-41(30)21-27-28(35)8-7-9-31(27)44-4)37-33(42)24-10-12-29-26(19-24)32(39-38-29)23-14-15-36-22(3)18-23/h7-10,12,14-15,18-19,25,30H,5-6,11,13,16-17,20-21H2,1-4H3,(H,37,42)(H,38,39)/t25-,30+/m1/s1
InChIKeyJWHCQLPBAGQMTN-RNAHPLFWSA-N
MW600.74 g/mol
LogP5.49
Rot. Bonds11

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

N-[(3R,6S)-6-(dipropylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 70652964) has the molecular formula C34H41FN6O3 and a molecular weight of 600.74 g/mol. Its IUPAC name is N-[(3R,6S)-6-(dipropylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(dipropylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID70652964
Molecular FormulaC34H41FN6O3
Molecular Weight600.74 g/mol
Exact Mass600.32
IUPAC NameN-[(3R,6S)-6-(dipropylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCCCN(CCC)C(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC
InChIInChI=1S/C34H41FN6O3/c1-5-16-40(17-6-2)34(43)30-13-11-25(20-41(30)21-27-28(35)8-7-9-31(27)44-4)37-33(42)24-10-12-29-26(19-24)32(39-38-29)23-14-15-36-22(3)18-23/h7-10,12,14-15,18-19,25,30H,5-6,11,13,16-17,20-21H2,1-4H3,(H,37,42)(H,38,39)/t25-,30+/m1/s1
InChIKeyJWHCQLPBAGQMTN-RNAHPLFWSA-N
XLogP5.49
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.74
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3R,6S)-6-(dipropylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]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)-6-(dipropylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-6-(dipropylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 70652964) is N-[(3R,6S)-6-(dipropylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,6S)-6-(dipropylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-(dipropylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is CCCN(CCC)C(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC.
What is the InChIKey of N-[(3R,6S)-6-(dipropylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is JWHCQLPBAGQMTN-RNAHPLFWSA-N. The full InChI is InChI=1S/C34H41FN6O3/c1-5-16-40(17-6-2)34(43)30-13-11-25(20-41(30)21-27-28(35)8-7-9-31(27)44-4)37-33(42)24-10-12-29-26(19-24)32(39-38-29)23-14-15-36-22(3)18-23/h7-10,12,14-15,18-19,25,30H,5-6,11,13,16-17,20-21H2,1-4H3,(H,37,42)(H,38,39)/t25-,30+/m1/s1.
What are the key properties of N-[(3R,6S)-6-(dipropylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-6-(dipropylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 600.74 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-(dipropylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).