(1R)-N-(2,6-difluorophenyl)-7-fluoro-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

C25H29F3N4O3 — CID 90070335

IUPAC(1R)-N-(2,6-difluorophenyl)-7-fluoro-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2ccc(F)cc2[C@@H]1C(=O)Nc1c(F)cccc1F)C(C)C
InChIInChI=1S/C25H29F3N4O3/c1-13(2)20(30-23(33)14(3)29-4)25(35)32-11-10-15-8-9-16(26)12-17(15)22(32)24(34)31-21-18(27)6-5-7-19(21)28/h5-9,12-14,20,22,29H,10-11H2,1-4H3,(H,30,33)(H,31,34)/t14-,20-,22+/m0/s1
InChIKeyRRQHSAJDWNSTCR-PRPYNDMISA-N
MW490.53 g/mol
LogP2.92
Rot. Bonds7

About (1R)-N-(2,6-difluorophenyl)-7-fluoro-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

(1R)-N-(2,6-difluorophenyl)-7-fluoro-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 90070335) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is (1R)-N-(2,6-difluorophenyl)-7-fluoro-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-(2,6-difluorophenyl)-7-fluoro-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID90070335
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC Name(1R)-N-(2,6-difluorophenyl)-7-fluoro-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2ccc(F)cc2[C@@H]1C(=O)Nc1c(F)cccc1F)C(C)C
InChIInChI=1S/C25H29F3N4O3/c1-13(2)20(30-23(33)14(3)29-4)25(35)32-11-10-15-8-9-16(26)12-17(15)22(32)24(34)31-21-18(27)6-5-7-19(21)28/h5-9,12-14,20,22,29H,10-11H2,1-4H3,(H,30,33)(H,31,34)/t14-,20-,22+/m0/s1
InChIKeyRRQHSAJDWNSTCR-PRPYNDMISA-N
XLogP2.92
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R)-N-(2,6-difluorophenyl)-7-fluoro-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-(2,6-difluorophenyl)-7-fluoro-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of (1R)-N-(2,6-difluorophenyl)-7-fluoro-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 90070335) is (1R)-N-(2,6-difluorophenyl)-7-fluoro-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for (1R)-N-(2,6-difluorophenyl)-7-fluoro-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for (1R)-N-(2,6-difluorophenyl)-7-fluoro-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2ccc(F)cc2[C@@H]1C(=O)Nc1c(F)cccc1F)C(C)C.
What is the InChIKey of (1R)-N-(2,6-difluorophenyl)-7-fluoro-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is RRQHSAJDWNSTCR-PRPYNDMISA-N. The full InChI is InChI=1S/C25H29F3N4O3/c1-13(2)20(30-23(33)14(3)29-4)25(35)32-11-10-15-8-9-16(26)12-17(15)22(32)24(34)31-21-18(27)6-5-7-19(21)28/h5-9,12-14,20,22,29H,10-11H2,1-4H3,(H,30,33)(H,31,34)/t14-,20-,22+/m0/s1.
What are the key properties of (1R)-N-(2,6-difluorophenyl)-7-fluoro-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
(1R)-N-(2,6-difluorophenyl)-7-fluoro-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 490.53 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(2,6-difluorophenyl)-7-fluoro-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 90070335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).