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

C31H39N7O2 — CID 134325332

IUPAC3-[1-[5-[[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCC(=O)N1CCC(N2CCC(Nc3cncc(-n4cc(-c5cc(C(=O)NC6CC6)ccc5C)cn4)c3)CC2)CC1
InChIInChI=1S/C31H39N7O2/c1-21-3-4-23(31(40)35-25-5-6-25)15-30(21)24-17-33-38(20-24)29-16-27(18-32-19-29)34-26-7-11-37(12-8-26)28-9-13-36(14-10-28)22(2)39/h3-4,15-20,25-26,28,34H,5-14H2,1-2H3,(H,35,40)
InChIKeyGZGCRIMFKXCJGB-UHFFFAOYSA-N
MW541.70 g/mol
LogP4.02
Rot. Bonds7

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

3-[1-[5-[[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 134325332) has the molecular formula C31H39N7O2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 3-[1-[5-[[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[1-[5-[[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide
PubChem CID134325332
Molecular FormulaC31H39N7O2
Molecular Weight541.70 g/mol
Exact Mass541.32
IUPAC Name3-[1-[5-[[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCC(=O)N1CCC(N2CCC(Nc3cncc(-n4cc(-c5cc(C(=O)NC6CC6)ccc5C)cn4)c3)CC2)CC1
InChIInChI=1S/C31H39N7O2/c1-21-3-4-23(31(40)35-25-5-6-25)15-30(21)24-17-33-38(20-24)29-16-27(18-32-19-29)34-26-7-11-37(12-8-26)28-9-13-36(14-10-28)22(2)39/h3-4,15-20,25-26,28,34H,5-14H2,1-2H3,(H,35,40)
InChIKeyGZGCRIMFKXCJGB-UHFFFAOYSA-N
XLogP4.02
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[1-[5-[[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide (CID 134325332) is 3-[1-[5-[[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[1-[5-[[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[1-[5-[[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide is CC(=O)N1CCC(N2CCC(Nc3cncc(-n4cc(-c5cc(C(=O)NC6CC6)ccc5C)cn4)c3)CC2)CC1.
What is the InChIKey of 3-[1-[5-[[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is GZGCRIMFKXCJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O2/c1-21-3-4-23(31(40)35-25-5-6-25)15-30(21)24-17-33-38(20-24)29-16-27(18-32-19-29)34-26-7-11-37(12-8-26)28-9-13-36(14-10-28)22(2)39/h3-4,15-20,25-26,28,34H,5-14H2,1-2H3,(H,35,40).
What are the key properties of 3-[1-[5-[[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide?
3-[1-[5-[[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 541.70 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-[[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 134325332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).