N-[1-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,5-difluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide

C29H27ClF3N5O4 — CID 138487906

IUPACN-[1-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,5-difluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
SMILESCc1cc(Oc2c(F)cc(C(=O)NC(C)C(=O)N3[C@H](c4ccc(F)c(Cl)c4)CC[C@@H]3C(C)(C)C#N)cc2F)c(=O)[nH]n1
InChIInChI=1S/C29H27ClF3N5O4/c1-14-9-23(27(40)37-36-14)42-25-20(32)11-17(12-21(25)33)26(39)35-15(2)28(41)38-22(7-8-24(38)29(3,4)13-34)16-5-6-19(31)18(30)10-16/h5-6,9-12,15,22,24H,7-8H2,1-4H3,(H,35,39)(H,37,40)/t15?,22-,24+/m0/s1
InChIKeyQWHATLGCAXFMPH-ATFOFHMLSA-N
MW602.01 g/mol
LogP5.34
Rot. Bonds7

About N-[1-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,5-difluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide

N-[1-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,5-difluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide (PubChem CID 138487906) has the molecular formula C29H27ClF3N5O4 and a molecular weight of 602.01 g/mol. Its IUPAC name is N-[1-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,5-difluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide.

Molecular Properties

Compound NameN-[1-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,5-difluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
PubChem CID138487906
Molecular FormulaC29H27ClF3N5O4
Molecular Weight602.01 g/mol
Exact Mass601.17
IUPAC NameN-[1-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,5-difluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
SMILESCc1cc(Oc2c(F)cc(C(=O)NC(C)C(=O)N3[C@H](c4ccc(F)c(Cl)c4)CC[C@@H]3C(C)(C)C#N)cc2F)c(=O)[nH]n1
InChIInChI=1S/C29H27ClF3N5O4/c1-14-9-23(27(40)37-36-14)42-25-20(32)11-17(12-21(25)33)26(39)35-15(2)28(41)38-22(7-8-24(38)29(3,4)13-34)16-5-6-19(31)18(30)10-16/h5-6,9-12,15,22,24H,7-8H2,1-4H3,(H,35,39)(H,37,40)/t15?,22-,24+/m0/s1
InChIKeyQWHATLGCAXFMPH-ATFOFHMLSA-N
XLogP5.34
TPSA128.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.01
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,5-difluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,5-difluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide?
The IUPAC name of N-[1-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,5-difluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide (CID 138487906) is N-[1-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,5-difluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide.
What is the SMILES notation for N-[1-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,5-difluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide?
The canonical SMILES for N-[1-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,5-difluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide is Cc1cc(Oc2c(F)cc(C(=O)NC(C)C(=O)N3[C@H](c4ccc(F)c(Cl)c4)CC[C@@H]3C(C)(C)C#N)cc2F)c(=O)[nH]n1.
What is the InChIKey of N-[1-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,5-difluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide?
The InChIKey is QWHATLGCAXFMPH-ATFOFHMLSA-N. The full InChI is InChI=1S/C29H27ClF3N5O4/c1-14-9-23(27(40)37-36-14)42-25-20(32)11-17(12-21(25)33)26(39)35-15(2)28(41)38-22(7-8-24(38)29(3,4)13-34)16-5-6-19(31)18(30)10-16/h5-6,9-12,15,22,24H,7-8H2,1-4H3,(H,35,39)(H,37,40)/t15?,22-,24+/m0/s1.
What are the key properties of N-[1-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,5-difluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide?
N-[1-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,5-difluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide has a molecular weight of 602.01 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S,5R)-2-(3-chloro-4-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,5-difluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide is sourced from PubChem (CID 138487906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).