N-cyclopropyl-3-[1-[5-[[1-(4-methoxycyclohexyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide

C31H40N6O2 — CID 134325362

IUPACN-cyclopropyl-3-[1-[5-[[1-(4-methoxycyclohexyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide
SMILESCOC1CCC(N2CCC(Nc3cncc(-n4cc(-c5cc(C(=O)NC6CC6)ccc5C)cn4)c3)CC2)CC1
InChIInChI=1S/C31H40N6O2/c1-21-3-4-22(31(38)35-24-5-6-24)15-30(21)23-17-33-37(20-23)28-16-26(18-32-19-28)34-25-11-13-36(14-12-25)27-7-9-29(39-2)10-8-27/h3-4,15-20,24-25,27,29,34H,5-14H2,1-2H3,(H,35,38)
InChIKeyKQYJVNIVENJSNS-UHFFFAOYSA-N
MW528.70 g/mol
LogP4.97
Rot. Bonds8

About N-cyclopropyl-3-[1-[5-[[1-(4-methoxycyclohexyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide

N-cyclopropyl-3-[1-[5-[[1-(4-methoxycyclohexyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide (PubChem CID 134325362) has the molecular formula C31H40N6O2 and a molecular weight of 528.70 g/mol. Its IUPAC name is N-cyclopropyl-3-[1-[5-[[1-(4-methoxycyclohexyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[1-[5-[[1-(4-methoxycyclohexyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide
PubChem CID134325362
Molecular FormulaC31H40N6O2
Molecular Weight528.70 g/mol
Exact Mass528.32
IUPAC NameN-cyclopropyl-3-[1-[5-[[1-(4-methoxycyclohexyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide
SMILESCOC1CCC(N2CCC(Nc3cncc(-n4cc(-c5cc(C(=O)NC6CC6)ccc5C)cn4)c3)CC2)CC1
InChIInChI=1S/C31H40N6O2/c1-21-3-4-22(31(38)35-24-5-6-24)15-30(21)23-17-33-37(20-23)28-16-26(18-32-19-28)34-25-11-13-36(14-12-25)27-7-9-29(39-2)10-8-27/h3-4,15-20,24-25,27,29,34H,5-14H2,1-2H3,(H,35,38)
InChIKeyKQYJVNIVENJSNS-UHFFFAOYSA-N
XLogP4.97
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[1-[5-[[1-(4-methoxycyclohexyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[1-[5-[[1-(4-methoxycyclohexyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide (CID 134325362) is N-cyclopropyl-3-[1-[5-[[1-(4-methoxycyclohexyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[1-[5-[[1-(4-methoxycyclohexyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[1-[5-[[1-(4-methoxycyclohexyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide is COC1CCC(N2CCC(Nc3cncc(-n4cc(-c5cc(C(=O)NC6CC6)ccc5C)cn4)c3)CC2)CC1.
What is the InChIKey of N-cyclopropyl-3-[1-[5-[[1-(4-methoxycyclohexyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide?
The InChIKey is KQYJVNIVENJSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O2/c1-21-3-4-22(31(38)35-24-5-6-24)15-30(21)23-17-33-37(20-23)28-16-26(18-32-19-28)34-25-11-13-36(14-12-25)27-7-9-29(39-2)10-8-27/h3-4,15-20,24-25,27,29,34H,5-14H2,1-2H3,(H,35,38).
What are the key properties of N-cyclopropyl-3-[1-[5-[[1-(4-methoxycyclohexyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide?
N-cyclopropyl-3-[1-[5-[[1-(4-methoxycyclohexyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide has a molecular weight of 528.70 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[1-[5-[[1-(4-methoxycyclohexyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide is sourced from PubChem (CID 134325362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).