(1-methylcyclopropyl) 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate

C32H42F2N6O5 — CID 71276214

IUPAC(1-methylcyclopropyl) 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate
SMILESCCN(C(=O)c1cnc(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c3cc(F)ccc3F)C2)nc1)C1CCN(C(=O)OC2(C)CC2)CC1
InChIInChI=1S/C32H42F2N6O5/c1-6-40(22-9-13-38(14-10-22)30(43)45-32(5)11-12-32)27(41)20-16-35-28(36-17-20)39-18-24(23-15-21(33)7-8-25(23)34)26(19-39)37-29(42)44-31(2,3)4/h7-8,15-17,22,24,26H,6,9-14,18-19H2,1-5H3,(H,37,42)/t24-,26+/m1/s1
InChIKeyFQATVKXZSHDNNS-RSXGOPAZSA-N
MW628.72 g/mol
LogP4.87
Rot. Bonds7

About (1-methylcyclopropyl) 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate

(1-methylcyclopropyl) 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate (PubChem CID 71276214) has the molecular formula C32H42F2N6O5 and a molecular weight of 628.72 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate
PubChem CID71276214
Molecular FormulaC32H42F2N6O5
Molecular Weight628.72 g/mol
Exact Mass628.32
IUPAC Name(1-methylcyclopropyl) 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate
SMILESCCN(C(=O)c1cnc(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c3cc(F)ccc3F)C2)nc1)C1CCN(C(=O)OC2(C)CC2)CC1
InChIInChI=1S/C32H42F2N6O5/c1-6-40(22-9-13-38(14-10-22)30(43)45-32(5)11-12-32)27(41)20-16-35-28(36-17-20)39-18-24(23-15-21(33)7-8-25(23)34)26(19-39)37-29(42)44-31(2,3)4/h7-8,15-17,22,24,26H,6,9-14,18-19H2,1-5H3,(H,37,42)/t24-,26+/m1/s1
InChIKeyFQATVKXZSHDNNS-RSXGOPAZSA-N
XLogP4.87
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.72
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1-methylcyclopropyl) 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate (CID 71276214) is (1-methylcyclopropyl) 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate is CCN(C(=O)c1cnc(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c3cc(F)ccc3F)C2)nc1)C1CCN(C(=O)OC2(C)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl) 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate?
The InChIKey is FQATVKXZSHDNNS-RSXGOPAZSA-N. The full InChI is InChI=1S/C32H42F2N6O5/c1-6-40(22-9-13-38(14-10-22)30(43)45-32(5)11-12-32)27(41)20-16-35-28(36-17-20)39-18-24(23-15-21(33)7-8-25(23)34)26(19-39)37-29(42)44-31(2,3)4/h7-8,15-17,22,24,26H,6,9-14,18-19H2,1-5H3,(H,37,42)/t24-,26+/m1/s1.
What are the key properties of (1-methylcyclopropyl) 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate has a molecular weight of 628.72 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 71276214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).