(2S)-2-[[(6-fluoro-2-methyl-3-pyridinyl)amino]methyl]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide

C27H35FN6O3 — CID 171654400

IUPAC(2S)-2-[[(6-fluoro-2-methyl-3-pyridinyl)amino]methyl]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide
SMILESCc1ccc(OCCN(C)C(=O)Cn2cc(NC(=O)[C@H](CNc3ccc(F)nc3C)C(C)C)cn2)cc1
InChIInChI=1S/C27H35FN6O3/c1-18(2)23(15-29-24-10-11-25(28)31-20(24)4)27(36)32-21-14-30-34(16-21)17-26(35)33(5)12-13-37-22-8-6-19(3)7-9-22/h6-11,14,16,18,23,29H,12-13,15,17H2,1-5H3,(H,32,36)/t23-/m1/s1
InChIKeyWSDXVVQMVKWFQI-HSZRJFAPSA-N
MW510.61 g/mol
LogP3.89
Rot. Bonds12

About (2S)-2-[[(6-fluoro-2-methyl-3-pyridinyl)amino]methyl]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide

(2S)-2-[[(6-fluoro-2-methyl-3-pyridinyl)amino]methyl]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide (PubChem CID 171654400) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is (2S)-2-[[(6-fluoro-2-methyl-3-pyridinyl)amino]methyl]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[(6-fluoro-2-methyl-3-pyridinyl)amino]methyl]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide
PubChem CID171654400
Molecular FormulaC27H35FN6O3
Molecular Weight510.61 g/mol
Exact Mass510.28
IUPAC Name(2S)-2-[[(6-fluoro-2-methyl-3-pyridinyl)amino]methyl]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide
SMILESCc1ccc(OCCN(C)C(=O)Cn2cc(NC(=O)[C@H](CNc3ccc(F)nc3C)C(C)C)cn2)cc1
InChIInChI=1S/C27H35FN6O3/c1-18(2)23(15-29-24-10-11-25(28)31-20(24)4)27(36)32-21-14-30-34(16-21)17-26(35)33(5)12-13-37-22-8-6-19(3)7-9-22/h6-11,14,16,18,23,29H,12-13,15,17H2,1-5H3,(H,32,36)/t23-/m1/s1
InChIKeyWSDXVVQMVKWFQI-HSZRJFAPSA-N
XLogP3.89
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(6-fluoro-2-methyl-3-pyridinyl)amino]methyl]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide?
The IUPAC name of (2S)-2-[[(6-fluoro-2-methyl-3-pyridinyl)amino]methyl]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide (CID 171654400) is (2S)-2-[[(6-fluoro-2-methyl-3-pyridinyl)amino]methyl]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide.
What is the SMILES notation for (2S)-2-[[(6-fluoro-2-methyl-3-pyridinyl)amino]methyl]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide?
The canonical SMILES for (2S)-2-[[(6-fluoro-2-methyl-3-pyridinyl)amino]methyl]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide is Cc1ccc(OCCN(C)C(=O)Cn2cc(NC(=O)[C@H](CNc3ccc(F)nc3C)C(C)C)cn2)cc1.
What is the InChIKey of (2S)-2-[[(6-fluoro-2-methyl-3-pyridinyl)amino]methyl]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide?
The InChIKey is WSDXVVQMVKWFQI-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-18(2)23(15-29-24-10-11-25(28)31-20(24)4)27(36)32-21-14-30-34(16-21)17-26(35)33(5)12-13-37-22-8-6-19(3)7-9-22/h6-11,14,16,18,23,29H,12-13,15,17H2,1-5H3,(H,32,36)/t23-/m1/s1.
What are the key properties of (2S)-2-[[(6-fluoro-2-methyl-3-pyridinyl)amino]methyl]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide?
(2S)-2-[[(6-fluoro-2-methyl-3-pyridinyl)amino]methyl]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide has a molecular weight of 510.61 g/mol, XLogP of 3.89, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(6-fluoro-2-methyl-3-pyridinyl)amino]methyl]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide is sourced from PubChem (CID 171654400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).