(2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methylpyrrolidine-1,2-dicarboxamide

C30H32ClFN6O2 — CID 167135647

IUPAC(2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methylpyrrolidine-1,2-dicarboxamide
SMILESC[C@H]1C[C@H](C(=O)Nc2cc(C3(CCC4CC4)NC4C=CN=CC=C43)ccc2F)N(C(=O)Nc2ccc(Cl)cn2)C1
InChIInChI=1S/C30H32ClFN6O2/c1-18-14-26(38(17-18)29(40)36-27-7-5-21(31)16-34-27)28(39)35-25-15-20(4-6-23(25)32)30(11-8-19-2-3-19)22-9-12-33-13-10-24(22)37-30/h4-7,9-10,12-13,15-16,18-19,24,26,37H,2-3,8,11,14,17H2,1H3,(H,35,39)(H,34,36,40)/t18-,24?,26+,30?/m0/s1
InChIKeyHWQAHVPRPKPUOP-ZTPGBZKCSA-N
MW563.08 g/mol
LogP5.64
Rot. Bonds7

About (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methylpyrrolidine-1,2-dicarboxamide

(2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methylpyrrolidine-1,2-dicarboxamide (PubChem CID 167135647) has the molecular formula C30H32ClFN6O2 and a molecular weight of 563.08 g/mol. Its IUPAC name is (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methylpyrrolidine-1,2-dicarboxamide
PubChem CID167135647
Molecular FormulaC30H32ClFN6O2
Molecular Weight563.08 g/mol
Exact Mass562.23
IUPAC Name(2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methylpyrrolidine-1,2-dicarboxamide
SMILESC[C@H]1C[C@H](C(=O)Nc2cc(C3(CCC4CC4)NC4C=CN=CC=C43)ccc2F)N(C(=O)Nc2ccc(Cl)cn2)C1
InChIInChI=1S/C30H32ClFN6O2/c1-18-14-26(38(17-18)29(40)36-27-7-5-21(31)16-34-27)28(39)35-25-15-20(4-6-23(25)32)30(11-8-19-2-3-19)22-9-12-33-13-10-24(22)37-30/h4-7,9-10,12-13,15-16,18-19,24,26,37H,2-3,8,11,14,17H2,1H3,(H,35,39)(H,34,36,40)/t18-,24?,26+,30?/m0/s1
InChIKeyHWQAHVPRPKPUOP-ZTPGBZKCSA-N
XLogP5.64
TPSA98.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.08
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methylpyrrolidine-1,2-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-phenylpyrrolidine-1,2-dicarboxamide
CID 163525074
(2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 167135966
(2R,4R)-2-N-[5-[(7R)-5-cyano-9-(2-cyclopropylethyl)-8-azabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methoxy-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 167135951
(2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methylpyrrolidine-1,2-dicarboxamide
CID 58619664
(2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[2-(2-cyclopropylethyl)-3-methyl-1,4-diazepin-2-yl]-2-fluorophenyl]-4-methoxy-4-phenylpyrrolidine-1,2-dicarboxamide
CID 166835610
(2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 166835454
(2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[3-cyclopropyl-1-(ethylamino)-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 137359318
1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 21026105
(2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 165061561
sodium;(2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methylpyrrolidine-1,2-dicarboxamide;(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4-methylpyrrolidine-2-carboxamide;tert-butyl (2R,4R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate;(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydrochloride
CID 160506578
(2R,4S)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide
CID 145286771
(2R,4R)-2-N-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 146383520

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methylpyrrolidine-1,2-dicarboxamide (CID 167135647) is (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methylpyrrolidine-1,2-dicarboxamide is C[C@H]1C[C@H](C(=O)Nc2cc(C3(CCC4CC4)NC4C=CN=CC=C43)ccc2F)N(C(=O)Nc2ccc(Cl)cn2)C1.
What is the InChIKey of (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methylpyrrolidine-1,2-dicarboxamide?
The InChIKey is HWQAHVPRPKPUOP-ZTPGBZKCSA-N. The full InChI is InChI=1S/C30H32ClFN6O2/c1-18-14-26(38(17-18)29(40)36-27-7-5-21(31)16-34-27)28(39)35-25-15-20(4-6-23(25)32)30(11-8-19-2-3-19)22-9-12-33-13-10-24(22)37-30/h4-7,9-10,12-13,15-16,18-19,24,26,37H,2-3,8,11,14,17H2,1H3,(H,35,39)(H,34,36,40)/t18-,24?,26+,30?/m0/s1.
What are the key properties of (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methylpyrrolidine-1,2-dicarboxamide?
(2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methylpyrrolidine-1,2-dicarboxamide has a molecular weight of 563.08 g/mol, XLogP of 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[9-(2-cyclopropylethyl)-4,8-diazabicyclo[5.2.0]nona-1,3,5-trien-9-yl]-2-fluorophenyl]-4-methylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 167135647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).