N-cyclopropyl-3-[1-[5-[[1-(4-hydroxybutan-2-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide

C28H36N6O2 — CID 134325348

IUPACN-cyclopropyl-3-[1-[5-[[1-(4-hydroxybutan-2-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(NC3CCN(C(C)CCO)CC3)c2)c1
InChIInChI=1S/C28H36N6O2/c1-19-3-4-21(28(36)32-23-5-6-23)13-27(19)22-15-30-34(18-22)26-14-25(16-29-17-26)31-24-7-10-33(11-8-24)20(2)9-12-35/h3-4,13-18,20,23-24,31,35H,5-12H2,1-2H3,(H,32,36)
InChIKeyAFXOANWRNJUVDG-UHFFFAOYSA-N
MW488.64 g/mol
LogP3.78
Rot. Bonds9

About N-cyclopropyl-3-[1-[5-[[1-(4-hydroxybutan-2-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide

N-cyclopropyl-3-[1-[5-[[1-(4-hydroxybutan-2-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide (PubChem CID 134325348) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is N-cyclopropyl-3-[1-[5-[[1-(4-hydroxybutan-2-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[1-[5-[[1-(4-hydroxybutan-2-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide
PubChem CID134325348
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC NameN-cyclopropyl-3-[1-[5-[[1-(4-hydroxybutan-2-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(NC3CCN(C(C)CCO)CC3)c2)c1
InChIInChI=1S/C28H36N6O2/c1-19-3-4-21(28(36)32-23-5-6-23)13-27(19)22-15-30-34(18-22)26-14-25(16-29-17-26)31-24-7-10-33(11-8-24)20(2)9-12-35/h3-4,13-18,20,23-24,31,35H,5-12H2,1-2H3,(H,32,36)
InChIKeyAFXOANWRNJUVDG-UHFFFAOYSA-N
XLogP3.78
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[1-[5-[[1-(4-hydroxybutan-2-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[1-[5-[[1-(4-hydroxybutan-2-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide (CID 134325348) is N-cyclopropyl-3-[1-[5-[[1-(4-hydroxybutan-2-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[1-[5-[[1-(4-hydroxybutan-2-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[1-[5-[[1-(4-hydroxybutan-2-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(NC3CCN(C(C)CCO)CC3)c2)c1.
What is the InChIKey of N-cyclopropyl-3-[1-[5-[[1-(4-hydroxybutan-2-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide?
The InChIKey is AFXOANWRNJUVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-19-3-4-21(28(36)32-23-5-6-23)13-27(19)22-15-30-34(18-22)26-14-25(16-29-17-26)31-24-7-10-33(11-8-24)20(2)9-12-35/h3-4,13-18,20,23-24,31,35H,5-12H2,1-2H3,(H,32,36).
What are the key properties of N-cyclopropyl-3-[1-[5-[[1-(4-hydroxybutan-2-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide?
N-cyclopropyl-3-[1-[5-[[1-(4-hydroxybutan-2-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide has a molecular weight of 488.64 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[1-[5-[[1-(4-hydroxybutan-2-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide is sourced from PubChem (CID 134325348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).