(1S,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C38H41ClFN7O4 — CID 166767173

IUPAC(1S,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)NCc4cccc(Cl)c4F)N(C(=O)C2)C1[C@@H]3C
InChIInChI=1S/C38H41ClFN7O4/c1-21-36-38(21)15-30(37(51)43-16-25-10-8-11-29(39)33(25)40)47(36)32(50)19-46-35-24(9-6-4-5-7-12-31(49)44-20-38)13-26(27-17-41-23(3)42-18-27)14-28(35)34(45-46)22(2)48/h8,10-11,13-14,17-18,21,30,36H,4-7,9,12,15-16,19-20H2,1-3H3,(H,43,51)(H,44,49)/t21-,30-,36?,38+/m0/s1
InChIKeySBDPIYPJBQTGRP-HCUYCWHUSA-N
MW714.24 g/mol
LogP5.34
Rot. Bonds5

About (1S,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1S,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 166767173) has the molecular formula C38H41ClFN7O4 and a molecular weight of 714.24 g/mol. Its IUPAC name is (1S,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

Molecular Properties

Compound Name(1S,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID166767173
Molecular FormulaC38H41ClFN7O4
Molecular Weight714.24 g/mol
Exact Mass713.29
IUPAC Name(1S,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)NCc4cccc(Cl)c4F)N(C(=O)C2)C1[C@@H]3C
InChIInChI=1S/C38H41ClFN7O4/c1-21-36-38(21)15-30(37(51)43-16-25-10-8-11-29(39)33(25)40)47(36)32(50)19-46-35-24(9-6-4-5-7-12-31(49)44-20-38)13-26(27-17-41-23(3)42-18-27)14-28(35)34(45-46)22(2)48/h8,10-11,13-14,17-18,21,30,36H,4-7,9,12,15-16,19-20H2,1-3H3,(H,43,51)(H,44,49)/t21-,30-,36?,38+/m0/s1
InChIKeySBDPIYPJBQTGRP-HCUYCWHUSA-N
XLogP5.34
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.24
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The IUPAC name of (1S,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 166767173) is (1S,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.
What is the SMILES notation for (1S,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The canonical SMILES for (1S,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)NCc4cccc(Cl)c4F)N(C(=O)C2)C1[C@@H]3C.
What is the InChIKey of (1S,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The InChIKey is SBDPIYPJBQTGRP-HCUYCWHUSA-N. The full InChI is InChI=1S/C38H41ClFN7O4/c1-21-36-38(21)15-30(37(51)43-16-25-10-8-11-29(39)33(25)40)47(36)32(50)19-46-35-24(9-6-4-5-7-12-31(49)44-20-38)13-26(27-17-41-23(3)42-18-27)14-28(35)34(45-46)22(2)48/h8,10-11,13-14,17-18,21,30,36H,4-7,9,12,15-16,19-20H2,1-3H3,(H,43,51)(H,44,49)/t21-,30-,36?,38+/m0/s1.
What are the key properties of (1S,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
(1S,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 714.24 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 166767173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).