N-[6-(1-cyano-4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

C29H32F3N7O2 — CID 72700205

IUPACN-[6-(1-cyano-4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccc(C3(C#N)CCC(N4CCOCC4)CC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C29H32F3N7O2/c1-19(2)26-23(17-36-39(26)25-6-3-20(15-35-25)29(30,31)32)27(40)37-21-4-5-24(34-16-21)28(18-33)9-7-22(8-10-28)38-11-13-41-14-12-38/h3-6,15-17,19,22H,7-14H2,1-2H3,(H,37,40)
InChIKeyBRDINNOTOHIYBH-UHFFFAOYSA-N
MW567.62 g/mol
LogP5.09
Rot. Bonds6

About N-[6-(1-cyano-4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

N-[6-(1-cyano-4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 72700205) has the molecular formula C29H32F3N7O2 and a molecular weight of 567.62 g/mol. Its IUPAC name is N-[6-(1-cyano-4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-(1-cyano-4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID72700205
Molecular FormulaC29H32F3N7O2
Molecular Weight567.62 g/mol
Exact Mass567.26
IUPAC NameN-[6-(1-cyano-4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccc(C3(C#N)CCC(N4CCOCC4)CC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C29H32F3N7O2/c1-19(2)26-23(17-36-39(26)25-6-3-20(15-35-25)29(30,31)32)27(40)37-21-4-5-24(34-16-21)28(18-33)9-7-22(8-10-28)38-11-13-41-14-12-38/h3-6,15-17,19,22H,7-14H2,1-2H3,(H,37,40)
InChIKeyBRDINNOTOHIYBH-UHFFFAOYSA-N
XLogP5.09
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.62
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1-cyano-4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of N-[6-(1-cyano-4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (CID 72700205) is N-[6-(1-cyano-4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[6-(1-cyano-4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[6-(1-cyano-4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is CC(C)c1c(C(=O)Nc2ccc(C3(C#N)CCC(N4CCOCC4)CC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[6-(1-cyano-4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is BRDINNOTOHIYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O2/c1-19(2)26-23(17-36-39(26)25-6-3-20(15-35-25)29(30,31)32)27(40)37-21-4-5-24(34-16-21)28(18-33)9-7-22(8-10-28)38-11-13-41-14-12-38/h3-6,15-17,19,22H,7-14H2,1-2H3,(H,37,40).
What are the key properties of N-[6-(1-cyano-4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
N-[6-(1-cyano-4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 567.62 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-cyano-4-morpholin-4-ylcyclohexyl)-3-pyridinyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 72700205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).