N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-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

C30H31ClF3N5O4 — CID 155132635

IUPACN-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-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)N[C@H](C)C(=O)N3[C@H](C4(C)C=C(Cl)C=C(F)C4)CC[C@@H]3C(C)(C)C#N)cc2F)c(=O)[nH]n1
InChIInChI=1S/C30H31ClF3N5O4/c1-15-8-22(27(41)38-37-15)43-25-20(33)9-17(10-21(25)34)26(40)36-16(2)28(42)39-23(29(3,4)14-35)6-7-24(39)30(5)12-18(31)11-19(32)13-30/h8-12,16,23-24H,6-7,13H2,1-5H3,(H,36,40)(H,38,41)/t16-,23-,24+,30?/m1/s1
InChIKeyNMHUXJIMNXQHCS-HVDXUGCJSA-N
MW618.06 g/mol
LogP5.56
Rot. Bonds7

About N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-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-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-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 155132635) has the molecular formula C30H31ClF3N5O4 and a molecular weight of 618.06 g/mol. Its IUPAC name is N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-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-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-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 CID155132635
Molecular FormulaC30H31ClF3N5O4
Molecular Weight618.06 g/mol
Exact Mass617.20
IUPAC NameN-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-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)N[C@H](C)C(=O)N3[C@H](C4(C)C=C(Cl)C=C(F)C4)CC[C@@H]3C(C)(C)C#N)cc2F)c(=O)[nH]n1
InChIInChI=1S/C30H31ClF3N5O4/c1-15-8-22(27(41)38-37-15)43-25-20(33)9-17(10-21(25)34)26(40)36-16(2)28(42)39-23(29(3,4)14-35)6-7-24(39)30(5)12-18(31)11-19(32)13-30/h8-12,16,23-24H,6-7,13H2,1-5H3,(H,36,40)(H,38,41)/t16-,23-,24+,30?/m1/s1
InChIKeyNMHUXJIMNXQHCS-HVDXUGCJSA-N
XLogP5.56
TPSA128.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.06
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-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-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-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-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-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 155132635) is N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-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-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-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-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-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)N[C@H](C)C(=O)N3[C@H](C4(C)C=C(Cl)C=C(F)C4)CC[C@@H]3C(C)(C)C#N)cc2F)c(=O)[nH]n1.
What is the InChIKey of N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-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 NMHUXJIMNXQHCS-HVDXUGCJSA-N. The full InChI is InChI=1S/C30H31ClF3N5O4/c1-15-8-22(27(41)38-37-15)43-25-20(33)9-17(10-21(25)34)26(40)36-16(2)28(42)39-23(29(3,4)14-35)6-7-24(39)30(5)12-18(31)11-19(32)13-30/h8-12,16,23-24H,6-7,13H2,1-5H3,(H,36,40)(H,38,41)/t16-,23-,24+,30?/m1/s1.
What are the key properties of N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-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-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-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 618.06 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2S,5R)-2-(3-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-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 155132635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).