N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-ethyl-1,2-oxazole-4-carboxamide

C32H43FN6O3 — CID 175433045

IUPACN-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-ethyl-1,2-oxazole-4-carboxamide
SMILES[2H]C([2H])([2H])C([2H])([2H])c1[nH]nc(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2conc2CC)C(C2CCCCC2)C2CCCCC2)nc1F
InChIInChI=1S/C32H43FN6O3/c1-4-24-23(18-42-39-24)31(40)36-29(28(20-12-8-6-9-13-20)21-14-10-7-11-15-21)32(41)35-26-17-16-22(30(33)34-26)27-19(3)37-38-25(27)5-2/h16-18,20-21,28-29H,4-15H2,1-3H3,(H,36,40)(H,37,38)(H,34,35,41)/t29-/m0/s1/i2D3,5D2
InChIKeyUSWOYRDMVDPVJV-YHMQAAFVSA-N
MW583.76 g/mol
LogP6.55
Rot. Bonds11

About N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-ethyl-1,2-oxazole-4-carboxamide

N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-ethyl-1,2-oxazole-4-carboxamide (PubChem CID 175433045) has the molecular formula C32H43FN6O3 and a molecular weight of 583.76 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-ethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-ethyl-1,2-oxazole-4-carboxamide
PubChem CID175433045
Molecular FormulaC32H43FN6O3
Molecular Weight583.76 g/mol
Exact Mass583.37
IUPAC NameN-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-ethyl-1,2-oxazole-4-carboxamide
SMILES[2H]C([2H])([2H])C([2H])([2H])c1[nH]nc(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2conc2CC)C(C2CCCCC2)C2CCCCC2)nc1F
InChIInChI=1S/C32H43FN6O3/c1-4-24-23(18-42-39-24)31(40)36-29(28(20-12-8-6-9-13-20)21-14-10-7-11-15-21)32(41)35-26-17-16-22(30(33)34-26)27-19(3)37-38-25(27)5-2/h16-18,20-21,28-29H,4-15H2,1-3H3,(H,36,40)(H,37,38)(H,34,35,41)/t29-/m0/s1/i2D3,5D2
InChIKeyUSWOYRDMVDPVJV-YHMQAAFVSA-N
XLogP6.55
TPSA125.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.76
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-ethyl-1,2-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-ethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-ethyl-1,2-oxazole-4-carboxamide (CID 175433045) is N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-ethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-ethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-ethyl-1,2-oxazole-4-carboxamide is [2H]C([2H])([2H])C([2H])([2H])c1[nH]nc(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2conc2CC)C(C2CCCCC2)C2CCCCC2)nc1F.
What is the InChIKey of N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-ethyl-1,2-oxazole-4-carboxamide?
The InChIKey is USWOYRDMVDPVJV-YHMQAAFVSA-N. The full InChI is InChI=1S/C32H43FN6O3/c1-4-24-23(18-42-39-24)31(40)36-29(28(20-12-8-6-9-13-20)21-14-10-7-11-15-21)32(41)35-26-17-16-22(30(33)34-26)27-19(3)37-38-25(27)5-2/h16-18,20-21,28-29H,4-15H2,1-3H3,(H,36,40)(H,37,38)(H,34,35,41)/t29-/m0/s1/i2D3,5D2.
What are the key properties of N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-ethyl-1,2-oxazole-4-carboxamide?
N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-ethyl-1,2-oxazole-4-carboxamide has a molecular weight of 583.76 g/mol, XLogP of 6.55, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,1-dicyclohexyl-3-[[6-fluoro-5-[3-methyl-5-(1,1,2,2,2-pentadeuterioethyl)-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-ethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 175433045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).