(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C30H31ClFN5O4S — CID 163863629

IUPAC(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCOc1cnc(O[C@@H]2C[C@@H](C(N)=O)N(C(=O)[C@@H](Nc3nc(-c4ccccc4F)cs3)C(C)(C)C)C2)c2cc(Cl)ccc12
InChIInChI=1S/C30H31ClFN5O4S/c1-30(2,3)25(36-29-35-22(15-42-29)19-7-5-6-8-21(19)32)28(39)37-14-17(12-23(37)26(33)38)41-27-20-11-16(31)9-10-18(20)24(40-4)13-34-27/h5-11,13,15,17,23,25H,12,14H2,1-4H3,(H2,33,38)(H,35,36)/t17-,23+,25-/m1/s1
InChIKeyPESMSXSRNPGQQX-WSNNEZGNSA-N
MW612.13 g/mol
LogP5.52
Rot. Bonds8

About (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 163863629) has the molecular formula C30H31ClFN5O4S and a molecular weight of 612.13 g/mol. Its IUPAC name is (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID163863629
Molecular FormulaC30H31ClFN5O4S
Molecular Weight612.13 g/mol
Exact Mass611.18
IUPAC Name(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCOc1cnc(O[C@@H]2C[C@@H](C(N)=O)N(C(=O)[C@@H](Nc3nc(-c4ccccc4F)cs3)C(C)(C)C)C2)c2cc(Cl)ccc12
InChIInChI=1S/C30H31ClFN5O4S/c1-30(2,3)25(36-29-35-22(15-42-29)19-7-5-6-8-21(19)32)28(39)37-14-17(12-23(37)26(33)38)41-27-20-11-16(31)9-10-18(20)24(40-4)13-34-27/h5-11,13,15,17,23,25H,12,14H2,1-4H3,(H2,33,38)(H,35,36)/t17-,23+,25-/m1/s1
InChIKeyPESMSXSRNPGQQX-WSNNEZGNSA-N
XLogP5.52
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.13
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-1-[(2R,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-methylpyrrolidin-1-yl]-2-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutan-1-one
CID 143879839
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 162334050
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 89132487
[1-[2-carbamoyl-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 123867764
(2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide
CID 70863642
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[4-(2-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 67477351
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 59423450
(2S,4R)-1-[2-(carbamothioylamino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]pyrrolidine-2-carboxamide
CID 87334023
trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 159853572
(2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
CID 161380194
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 89042911
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide
CID 59423492

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 163863629) is (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is COc1cnc(O[C@@H]2C[C@@H](C(N)=O)N(C(=O)[C@@H](Nc3nc(-c4ccccc4F)cs3)C(C)(C)C)C2)c2cc(Cl)ccc12.
What is the InChIKey of (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is PESMSXSRNPGQQX-WSNNEZGNSA-N. The full InChI is InChI=1S/C30H31ClFN5O4S/c1-30(2,3)25(36-29-35-22(15-42-29)19-7-5-6-8-21(19)32)28(39)37-14-17(12-23(37)26(33)38)41-27-20-11-16(31)9-10-18(20)24(40-4)13-34-27/h5-11,13,15,17,23,25H,12,14H2,1-4H3,(H2,33,38)(H,35,36)/t17-,23+,25-/m1/s1.
What are the key properties of (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 612.13 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163863629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).