N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazole-5-carboxamide

C29H30F2N4O3 — CID 57410070

IUPACN-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazole-5-carboxamide
SMILESCC(C)Oc1ccc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](O)(Cc5c(F)cccc5F)C4)cc23)cn1
InChIInChI=1S/C29H30F2N4O3/c1-17(2)38-26-11-9-19(16-32-26)27-21-13-18(8-10-25(21)34-35-27)28(36)33-20-5-4-12-29(37,14-20)15-22-23(30)6-3-7-24(22)31/h3,6-11,13,16-17,20,37H,4-5,12,14-15H2,1-2H3,(H,33,36)(H,34,35)/t20-,29-/m1/s1
InChIKeyQBZHSFTZKMIRGR-ACSYHNTCSA-N
MW520.58 g/mol
LogP5.34
Rot. Bonds7

About N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazole-5-carboxamide

N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 57410070) has the molecular formula C29H30F2N4O3 and a molecular weight of 520.58 g/mol. Its IUPAC name is N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID57410070
Molecular FormulaC29H30F2N4O3
Molecular Weight520.58 g/mol
Exact Mass520.23
IUPAC NameN-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazole-5-carboxamide
SMILESCC(C)Oc1ccc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](O)(Cc5c(F)cccc5F)C4)cc23)cn1
InChIInChI=1S/C29H30F2N4O3/c1-17(2)38-26-11-9-19(16-32-26)27-21-13-18(8-10-25(21)34-35-27)28(36)33-20-5-4-12-29(37,14-20)15-22-23(30)6-3-7-24(22)31/h3,6-11,13,16-17,20,37H,4-5,12,14-15H2,1-2H3,(H,33,36)(H,34,35)/t20-,29-/m1/s1
InChIKeyQBZHSFTZKMIRGR-ACSYHNTCSA-N
XLogP5.34
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazole-5-carboxamide (CID 57410070) is N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazole-5-carboxamide is CC(C)Oc1ccc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](O)(Cc5c(F)cccc5F)C4)cc23)cn1.
What is the InChIKey of N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is QBZHSFTZKMIRGR-ACSYHNTCSA-N. The full InChI is InChI=1S/C29H30F2N4O3/c1-17(2)38-26-11-9-19(16-32-26)27-21-13-18(8-10-25(21)34-35-27)28(36)33-20-5-4-12-29(37,14-20)15-22-23(30)6-3-7-24(22)31/h3,6-11,13,16-17,20,37H,4-5,12,14-15H2,1-2H3,(H,33,36)(H,34,35)/t20-,29-/m1/s1.
What are the key properties of N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazole-5-carboxamide?
N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 520.58 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 57410070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).