N-cyclopropyl-4-methyl-3-[1-[5-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide

C29H36N6O2 — CID 134325346

IUPACN-cyclopropyl-4-methyl-3-[1-[5-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(NC3CCN(CC4CCOC4)CC3)c2)c1
InChIInChI=1S/C29H36N6O2/c1-20-2-3-22(29(36)33-24-4-5-24)12-28(20)23-14-31-35(18-23)27-13-26(15-30-16-27)32-25-6-9-34(10-7-25)17-21-8-11-37-19-21/h2-3,12-16,18,21,24-25,32H,4-11,17,19H2,1H3,(H,33,36)
InChIKeyASEUBXAHIVBZQT-UHFFFAOYSA-N
MW500.65 g/mol
LogP4.05
Rot. Bonds8

About N-cyclopropyl-4-methyl-3-[1-[5-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide

N-cyclopropyl-4-methyl-3-[1-[5-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide (PubChem CID 134325346) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-3-[1-[5-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methyl-3-[1-[5-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
PubChem CID134325346
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC NameN-cyclopropyl-4-methyl-3-[1-[5-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(NC3CCN(CC4CCOC4)CC3)c2)c1
InChIInChI=1S/C29H36N6O2/c1-20-2-3-22(29(36)33-24-4-5-24)12-28(20)23-14-31-35(18-23)27-13-26(15-30-16-27)32-25-6-9-34(10-7-25)17-21-8-11-37-19-21/h2-3,12-16,18,21,24-25,32H,4-11,17,19H2,1H3,(H,33,36)
InChIKeyASEUBXAHIVBZQT-UHFFFAOYSA-N
XLogP4.05
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methyl-3-[1-[5-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-methyl-3-[1-[5-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide (CID 134325346) is N-cyclopropyl-4-methyl-3-[1-[5-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-methyl-3-[1-[5-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-methyl-3-[1-[5-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide is Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(NC3CCN(CC4CCOC4)CC3)c2)c1.
What is the InChIKey of N-cyclopropyl-4-methyl-3-[1-[5-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
The InChIKey is ASEUBXAHIVBZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-20-2-3-22(29(36)33-24-4-5-24)12-28(20)23-14-31-35(18-23)27-13-26(15-30-16-27)32-25-6-9-34(10-7-25)17-21-8-11-37-19-21/h2-3,12-16,18,21,24-25,32H,4-11,17,19H2,1H3,(H,33,36).
What are the key properties of N-cyclopropyl-4-methyl-3-[1-[5-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
N-cyclopropyl-4-methyl-3-[1-[5-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide has a molecular weight of 500.65 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methyl-3-[1-[5-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 134325346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).