(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(1-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide

C28H32F2N6O2 — CID 167188519

IUPAC(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(1-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCn1cc(N(C)CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)nn1
InChIInChI=1S/C28H32F2N6O2/c1-3-35-16-25(32-33-35)34(2)17-26(37)36-15-21(29)14-24(36)28(38)31-27(19-7-5-4-6-8-19)20-11-12-22(18-9-10-18)23(30)13-20/h4-8,11-13,16,18,21,24,27H,3,9-10,14-15,17H2,1-2H3,(H,31,38)/t21-,24+,27+/m1/s1
InChIKeyUIMSZJMGCSLIFX-QURRFSBHSA-N
MW522.60 g/mol
LogP3.60
Rot. Bonds9

About (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(1-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(1-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 167188519) has the molecular formula C28H32F2N6O2 and a molecular weight of 522.60 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(1-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(1-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID167188519
Molecular FormulaC28H32F2N6O2
Molecular Weight522.60 g/mol
Exact Mass522.26
IUPAC Name(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(1-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCn1cc(N(C)CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)nn1
InChIInChI=1S/C28H32F2N6O2/c1-3-35-16-25(32-33-35)34(2)17-26(37)36-15-21(29)14-24(36)28(38)31-27(19-7-5-4-6-8-19)20-11-12-22(18-9-10-18)23(30)13-20/h4-8,11-13,16,18,21,24,27H,3,9-10,14-15,17H2,1-2H3,(H,31,38)/t21-,24+,27+/m1/s1
InChIKeyUIMSZJMGCSLIFX-QURRFSBHSA-N
XLogP3.60
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(1-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(1-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 167188519) is (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(1-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(1-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(1-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide is CCn1cc(N(C)CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)nn1.
What is the InChIKey of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(1-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is UIMSZJMGCSLIFX-QURRFSBHSA-N. The full InChI is InChI=1S/C28H32F2N6O2/c1-3-35-16-25(32-33-35)34(2)17-26(37)36-15-21(29)14-24(36)28(38)31-27(19-7-5-4-6-8-19)20-11-12-22(18-9-10-18)23(30)13-20/h4-8,11-13,16,18,21,24,27H,3,9-10,14-15,17H2,1-2H3,(H,31,38)/t21-,24+,27+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(1-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(1-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 522.60 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(1-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 167188519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).