N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide

C27H28FN5O3 — CID 70652327

IUPACN-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CCC1CO
InChIInChI=1S/C27H28FN5O3/c1-36-25-4-2-3-23(28)22(25)15-33-14-19(6-7-20(33)16-34)30-27(35)18-5-8-24-21(13-18)26(32-31-24)17-9-11-29-12-10-17/h2-5,8-13,19-20,34H,6-7,14-16H2,1H3,(H,30,35)(H,31,32)/t19-,20?/m1/s1
InChIKeyNQQGGUTYDIQJAU-FIWHBWSRSA-N
MW489.55 g/mol
LogP3.53
Rot. Bonds7

About N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide

N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide (PubChem CID 70652327) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
PubChem CID70652327
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC NameN-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CCC1CO
InChIInChI=1S/C27H28FN5O3/c1-36-25-4-2-3-23(28)22(25)15-33-14-19(6-7-20(33)16-34)30-27(35)18-5-8-24-21(13-18)26(32-31-24)17-9-11-29-12-10-17/h2-5,8-13,19-20,34H,6-7,14-16H2,1H3,(H,30,35)(H,31,32)/t19-,20?/m1/s1
InChIKeyNQQGGUTYDIQJAU-FIWHBWSRSA-N
XLogP3.53
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide (CID 70652327) is N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CCC1CO.
What is the InChIKey of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The InChIKey is NQQGGUTYDIQJAU-FIWHBWSRSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-36-25-4-2-3-23(28)22(25)15-33-14-19(6-7-20(33)16-34)30-27(35)18-5-8-24-21(13-18)26(32-31-24)17-9-11-29-12-10-17/h2-5,8-13,19-20,34H,6-7,14-16H2,1H3,(H,30,35)(H,31,32)/t19-,20?/m1/s1.
What are the key properties of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).