[4-[3-chloro-5-[(2S,4R)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]carbamic acid

C31H32Cl2FN5O5S — CID 118107748

IUPAC[4-[3-chloro-5-[(2S,4R)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]carbamic acid
SMILESCn1cc(Cl)c2c(F)c(C(=O)N3C[C@@H](C4CCN(S(C)(=O)=O)CC4)C[C@H]3c3cc(Cl)c(-c4ccc(NC(=O)O)cc4)[nH]3)ccc21
InChIInChI=1S/C31H32Cl2FN5O5S/c1-37-16-23(33)27-25(37)8-7-21(28(27)34)30(40)39-15-19(17-9-11-38(12-10-17)45(2,43)44)13-26(39)24-14-22(32)29(36-24)18-3-5-20(6-4-18)35-31(41)42/h3-8,14,16-17,19,26,35-36H,9-13,15H2,1-2H3,(H,41,42)/t19-,26-/m0/s1
InChIKeyTUEJTMUGBTUQPA-SIBVEZHUSA-N
MW676.60 g/mol
LogP6.58
Rot. Bonds6

About [4-[3-chloro-5-[(2S,4R)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]carbamic acid

[4-[3-chloro-5-[(2S,4R)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]carbamic acid (PubChem CID 118107748) has the molecular formula C31H32Cl2FN5O5S and a molecular weight of 676.60 g/mol. Its IUPAC name is [4-[3-chloro-5-[(2S,4R)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[3-chloro-5-[(2S,4R)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]carbamic acid
PubChem CID118107748
Molecular FormulaC31H32Cl2FN5O5S
Molecular Weight676.60 g/mol
Exact Mass675.15
IUPAC Name[4-[3-chloro-5-[(2S,4R)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]carbamic acid
SMILESCn1cc(Cl)c2c(F)c(C(=O)N3C[C@@H](C4CCN(S(C)(=O)=O)CC4)C[C@H]3c3cc(Cl)c(-c4ccc(NC(=O)O)cc4)[nH]3)ccc21
InChIInChI=1S/C31H32Cl2FN5O5S/c1-37-16-23(33)27-25(37)8-7-21(28(27)34)30(40)39-15-19(17-9-11-38(12-10-17)45(2,43)44)13-26(39)24-14-22(32)29(36-24)18-3-5-20(6-4-18)35-31(41)42/h3-8,14,16-17,19,26,35-36H,9-13,15H2,1-2H3,(H,41,42)/t19-,26-/m0/s1
InChIKeyTUEJTMUGBTUQPA-SIBVEZHUSA-N
XLogP6.58
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.60
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-[(2S,4R)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamic acid
CID 118107700
methyl N-[4-[2-[(4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
CID 130216669
1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 110706232
methyl N-[4-[2-[1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
CID 156758096
methyl N-[4-[2-[(2S,4R)-1-[4-(aminomethyl)piperidine-1-carbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 172825904
[4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]-methylcarbamic acid
CID 130194159
methyl N-[4-[5-chloro-2-[(2S,4R)-4-(1-methylsulfonylpiperidin-4-yl)-1-[(4-sulfanylphenyl)methyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 159139486
2-chloro-4-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1396003
1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 24664745
[4-[5-chloro-2-[(2S,4R)-1-[4-(diaminomethylideneamino)benzoyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl] carbamate
CID 122453063
[4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl] carbamate
CID 122453080
(5-chloro-2-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47136662

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-5-[(2S,4R)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]carbamic acid?
The IUPAC name of [4-[3-chloro-5-[(2S,4R)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]carbamic acid (CID 118107748) is [4-[3-chloro-5-[(2S,4R)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]carbamic acid.
What is the SMILES notation for [4-[3-chloro-5-[(2S,4R)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]carbamic acid?
The canonical SMILES for [4-[3-chloro-5-[(2S,4R)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]carbamic acid is Cn1cc(Cl)c2c(F)c(C(=O)N3C[C@@H](C4CCN(S(C)(=O)=O)CC4)C[C@H]3c3cc(Cl)c(-c4ccc(NC(=O)O)cc4)[nH]3)ccc21.
What is the InChIKey of [4-[3-chloro-5-[(2S,4R)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]carbamic acid?
The InChIKey is TUEJTMUGBTUQPA-SIBVEZHUSA-N. The full InChI is InChI=1S/C31H32Cl2FN5O5S/c1-37-16-23(33)27-25(37)8-7-21(28(27)34)30(40)39-15-19(17-9-11-38(12-10-17)45(2,43)44)13-26(39)24-14-22(32)29(36-24)18-3-5-20(6-4-18)35-31(41)42/h3-8,14,16-17,19,26,35-36H,9-13,15H2,1-2H3,(H,41,42)/t19-,26-/m0/s1.
What are the key properties of [4-[3-chloro-5-[(2S,4R)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]carbamic acid?
[4-[3-chloro-5-[(2S,4R)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]carbamic acid has a molecular weight of 676.60 g/mol, XLogP of 6.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-5-[(2S,4R)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]carbamic acid is sourced from PubChem (CID 118107748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).