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

C27H30F2N6O2 — CID 167188602

IUPAC(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCn1ncc(NCC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)n1
InChIInChI=1S/C27H30F2N6O2/c1-2-35-31-14-24(33-35)30-15-25(36)34-16-20(28)13-23(34)27(37)32-26(18-6-4-3-5-7-18)19-10-11-21(17-8-9-17)22(29)12-19/h3-7,10-12,14,17,20,23,26H,2,8-9,13,15-16H2,1H3,(H,30,33)(H,32,37)/t20-,23+,26+/m1/s1
InChIKeyZVKLHMNPCAYHME-SEIBCYHCSA-N
MW508.57 g/mol
LogP3.57
Rot. Bonds9

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

(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 167188602) has the molecular formula C27H30F2N6O2 and a molecular weight of 508.57 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID167188602
Molecular FormulaC27H30F2N6O2
Molecular Weight508.57 g/mol
Exact Mass508.24
IUPAC Name(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCn1ncc(NCC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)n1
InChIInChI=1S/C27H30F2N6O2/c1-2-35-31-14-24(33-35)30-15-25(36)34-16-20(28)13-23(34)27(37)32-26(18-6-4-3-5-7-18)19-10-11-21(17-8-9-17)22(29)12-19/h3-7,10-12,14,17,20,23,26H,2,8-9,13,15-16H2,1H3,(H,30,33)(H,32,37)/t20-,23+,26+/m1/s1
InChIKeyZVKLHMNPCAYHME-SEIBCYHCSA-N
XLogP3.57
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 53.57
H-Bond Donors ≤ 52
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-[(2-ethyltriazol-4-yl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 167188602) is (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide is CCn1ncc(NCC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)n1.
What is the InChIKey of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is ZVKLHMNPCAYHME-SEIBCYHCSA-N. The full InChI is InChI=1S/C27H30F2N6O2/c1-2-35-31-14-24(33-35)30-15-25(36)34-16-20(28)13-23(34)27(37)32-26(18-6-4-3-5-7-18)19-10-11-21(17-8-9-17)22(29)12-19/h3-7,10-12,14,17,20,23,26H,2,8-9,13,15-16H2,1H3,(H,30,33)(H,32,37)/t20-,23+,26+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 508.57 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 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-[(2-ethyltriazol-4-yl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 167188602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).