(2S)-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide

C29H28ClF2N3O3 — CID 10119655

IUPAC(2S)-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide
SMILESNC(Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc21)C(F)F
InChIInChI=1S/C29H28ClF2N3O3/c30-19-12-11-17(15-24(33)26(31)32)18(14-19)16-34-27(36)25-10-5-13-35(25)28(37)29(38)22-8-3-1-6-20(22)21-7-2-4-9-23(21)29/h1-4,6-9,11-12,14,24-26,38H,5,10,13,15-16,33H2,(H,34,36)/t24?,25-/m0/s1
InChIKeyGTRQTORPLFLAFY-BBMPLOMVSA-N
MW540.01 g/mol
LogP4.00
Rot. Bonds7

About (2S)-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 10119655) has the molecular formula C29H28ClF2N3O3 and a molecular weight of 540.01 g/mol. Its IUPAC name is (2S)-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide
PubChem CID10119655
Molecular FormulaC29H28ClF2N3O3
Molecular Weight540.01 g/mol
Exact Mass539.18
IUPAC Name(2S)-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide
SMILESNC(Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc21)C(F)F
InChIInChI=1S/C29H28ClF2N3O3/c30-19-12-11-17(15-24(33)26(31)32)18(14-19)16-34-27(36)25-10-5-13-35(25)28(37)29(38)22-8-3-1-6-20(22)21-7-2-4-9-23(21)29/h1-4,6-9,11-12,14,24-26,38H,5,10,13,15-16,33H2,(H,34,36)/t24?,25-/m0/s1
InChIKeyGTRQTORPLFLAFY-BBMPLOMVSA-N
XLogP4.00
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.01
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide (CID 10119655) is (2S)-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide is NC(Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc21)C(F)F.
What is the InChIKey of (2S)-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is GTRQTORPLFLAFY-BBMPLOMVSA-N. The full InChI is InChI=1S/C29H28ClF2N3O3/c30-19-12-11-17(15-24(33)26(31)32)18(14-19)16-34-27(36)25-10-5-13-35(25)28(37)29(38)22-8-3-1-6-20(22)21-7-2-4-9-23(21)29/h1-4,6-9,11-12,14,24-26,38H,5,10,13,15-16,33H2,(H,34,36)/t24?,25-/m0/s1.
What are the key properties of (2S)-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 540.01 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10119655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).