N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-4-[(2,5-dimethyl-3-pyridinyl)oxy]benzamide

C26H31N5O3 — CID 178157617

IUPACN-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-4-[(2,5-dimethyl-3-pyridinyl)oxy]benzamide
SMILESCc1cnc(C)c(Oc2ccc(C(=O)N[C@@H](CC3CCCC3)C(=O)Nc3cnn(C)c3)cc2)c1
InChIInChI=1S/C26H31N5O3/c1-17-12-24(18(2)27-14-17)34-22-10-8-20(9-11-22)25(32)30-23(13-19-6-4-5-7-19)26(33)29-21-15-28-31(3)16-21/h8-12,14-16,19,23H,4-7,13H2,1-3H3,(H,29,33)(H,30,32)/t23-/m0/s1
InChIKeyZPTIHKDDRVNBKT-QHCPKHFHSA-N
MW461.57 g/mol
LogP4.54
Rot. Bonds8

About N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-4-[(2,5-dimethyl-3-pyridinyl)oxy]benzamide

N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-4-[(2,5-dimethyl-3-pyridinyl)oxy]benzamide (PubChem CID 178157617) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-4-[(2,5-dimethyl-3-pyridinyl)oxy]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-4-[(2,5-dimethyl-3-pyridinyl)oxy]benzamide
PubChem CID178157617
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-4-[(2,5-dimethyl-3-pyridinyl)oxy]benzamide
SMILESCc1cnc(C)c(Oc2ccc(C(=O)N[C@@H](CC3CCCC3)C(=O)Nc3cnn(C)c3)cc2)c1
InChIInChI=1S/C26H31N5O3/c1-17-12-24(18(2)27-14-17)34-22-10-8-20(9-11-22)25(32)30-23(13-19-6-4-5-7-19)26(33)29-21-15-28-31(3)16-21/h8-12,14-16,19,23H,4-7,13H2,1-3H3,(H,29,33)(H,30,32)/t23-/m0/s1
InChIKeyZPTIHKDDRVNBKT-QHCPKHFHSA-N
XLogP4.54
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-4-[(2,5-dimethyl-3-pyridinyl)oxy]benzamide?
The IUPAC name of N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-4-[(2,5-dimethyl-3-pyridinyl)oxy]benzamide (CID 178157617) is N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-4-[(2,5-dimethyl-3-pyridinyl)oxy]benzamide.
What is the SMILES notation for N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-4-[(2,5-dimethyl-3-pyridinyl)oxy]benzamide?
The canonical SMILES for N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-4-[(2,5-dimethyl-3-pyridinyl)oxy]benzamide is Cc1cnc(C)c(Oc2ccc(C(=O)N[C@@H](CC3CCCC3)C(=O)Nc3cnn(C)c3)cc2)c1.
What is the InChIKey of N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-4-[(2,5-dimethyl-3-pyridinyl)oxy]benzamide?
The InChIKey is ZPTIHKDDRVNBKT-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-17-12-24(18(2)27-14-17)34-22-10-8-20(9-11-22)25(32)30-23(13-19-6-4-5-7-19)26(33)29-21-15-28-31(3)16-21/h8-12,14-16,19,23H,4-7,13H2,1-3H3,(H,29,33)(H,30,32)/t23-/m0/s1.
What are the key properties of N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-4-[(2,5-dimethyl-3-pyridinyl)oxy]benzamide?
N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-4-[(2,5-dimethyl-3-pyridinyl)oxy]benzamide has a molecular weight of 461.57 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-4-[(2,5-dimethyl-3-pyridinyl)oxy]benzamide is sourced from PubChem (CID 178157617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).