3-(2-methyl-4-pyridinyl)-N-[(3R)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide

C29H33N5O2 — CID 56591379

IUPAC3-(2-methyl-4-pyridinyl)-N-[(3R)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide
SMILESCCCOc1ccccc1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)C1
InChIInChI=1S/C29H33N5O2/c1-3-15-36-27-9-5-4-7-23(27)18-34-14-6-8-24(19-34)31-29(35)22-10-11-26-25(17-22)28(33-32-26)21-12-13-30-20(2)16-21/h4-5,7,9-13,16-17,24H,3,6,8,14-15,18-19H2,1-2H3,(H,31,35)(H,32,33)/t24-/m1/s1
InChIKeyYGKWSNIJPVDQKW-XMMPIXPASA-N
MW483.62 g/mol
LogP5.12
Rot. Bonds8

About 3-(2-methyl-4-pyridinyl)-N-[(3R)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide

3-(2-methyl-4-pyridinyl)-N-[(3R)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide (PubChem CID 56591379) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-N-[(3R)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-methyl-4-pyridinyl)-N-[(3R)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide
PubChem CID56591379
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name3-(2-methyl-4-pyridinyl)-N-[(3R)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide
SMILESCCCOc1ccccc1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)C1
InChIInChI=1S/C29H33N5O2/c1-3-15-36-27-9-5-4-7-23(27)18-34-14-6-8-24(19-34)31-29(35)22-10-11-26-25(17-22)28(33-32-26)21-12-13-30-20(2)16-21/h4-5,7,9-13,16-17,24H,3,6,8,14-15,18-19H2,1-2H3,(H,31,35)(H,32,33)/t24-/m1/s1
InChIKeyYGKWSNIJPVDQKW-XMMPIXPASA-N
XLogP5.12
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-pyridinyl)-N-[(3R)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide?
The IUPAC name of 3-(2-methyl-4-pyridinyl)-N-[(3R)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide (CID 56591379) is 3-(2-methyl-4-pyridinyl)-N-[(3R)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-(2-methyl-4-pyridinyl)-N-[(3R)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide?
The canonical SMILES for 3-(2-methyl-4-pyridinyl)-N-[(3R)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide is CCCOc1ccccc1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)C1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-N-[(3R)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide?
The InChIKey is YGKWSNIJPVDQKW-XMMPIXPASA-N. The full InChI is InChI=1S/C29H33N5O2/c1-3-15-36-27-9-5-4-7-23(27)18-34-14-6-8-24(19-34)31-29(35)22-10-11-26-25(17-22)28(33-32-26)21-12-13-30-20(2)16-21/h4-5,7,9-13,16-17,24H,3,6,8,14-15,18-19H2,1-2H3,(H,31,35)(H,32,33)/t24-/m1/s1.
What are the key properties of 3-(2-methyl-4-pyridinyl)-N-[(3R)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide?
3-(2-methyl-4-pyridinyl)-N-[(3R)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide has a molecular weight of 483.62 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-pyridinyl)-N-[(3R)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 56591379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).