N-[(2R)-1-[(2S)-2-[(4R)-4-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-5-(3,4-difluorophenyl)pentanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide

C33H32Cl2F2N6O5 — CID 157403337

IUPACN-[(2R)-1-[(2S)-2-[(4R)-4-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-5-(3,4-difluorophenyl)pentanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESC[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1C(=O)CC[C@H](Cc1ccc(F)c(F)c1)NC(=O)c1cc(-c2c(Cl)cnn2C)c(Cl)o1
InChIInChI=1S/C33H32Cl2F2N6O5/c1-18(40-31(45)20-9-11-38-12-10-20)33(47)43-13-3-4-26(43)27(44)8-6-21(14-19-5-7-24(36)25(37)15-19)41-32(46)28-16-22(30(35)48-28)29-23(34)17-39-42(29)2/h5,7,9-12,15-18,21,26H,3-4,6,8,13-14H2,1-2H3,(H,40,45)(H,41,46)/t18-,21-,26+/m1/s1
InChIKeyBNKUVDAJHUBXJE-OFUUFJSKSA-N
MW701.56 g/mol
LogP5.16
Rot. Bonds12

About N-[(2R)-1-[(2S)-2-[(4R)-4-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-5-(3,4-difluorophenyl)pentanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide

N-[(2R)-1-[(2S)-2-[(4R)-4-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-5-(3,4-difluorophenyl)pentanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide (PubChem CID 157403337) has the molecular formula C33H32Cl2F2N6O5 and a molecular weight of 701.56 g/mol. Its IUPAC name is N-[(2R)-1-[(2S)-2-[(4R)-4-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-5-(3,4-difluorophenyl)pentanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2S)-2-[(4R)-4-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-5-(3,4-difluorophenyl)pentanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide
PubChem CID157403337
Molecular FormulaC33H32Cl2F2N6O5
Molecular Weight701.56 g/mol
Exact Mass700.18
IUPAC NameN-[(2R)-1-[(2S)-2-[(4R)-4-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-5-(3,4-difluorophenyl)pentanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESC[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1C(=O)CC[C@H](Cc1ccc(F)c(F)c1)NC(=O)c1cc(-c2c(Cl)cnn2C)c(Cl)o1
InChIInChI=1S/C33H32Cl2F2N6O5/c1-18(40-31(45)20-9-11-38-12-10-20)33(47)43-13-3-4-26(43)27(44)8-6-21(14-19-5-7-24(36)25(37)15-19)41-32(46)28-16-22(30(35)48-28)29-23(34)17-39-42(29)2/h5,7,9-12,15-18,21,26H,3-4,6,8,13-14H2,1-2H3,(H,40,45)(H,41,46)/t18-,21-,26+/m1/s1
InChIKeyBNKUVDAJHUBXJE-OFUUFJSKSA-N
XLogP5.16
TPSA139.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.56
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S)-2-[(4R)-4-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-5-(3,4-difluorophenyl)pentanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2R)-1-[(2S)-2-[(4R)-4-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-5-(3,4-difluorophenyl)pentanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide (CID 157403337) is N-[(2R)-1-[(2S)-2-[(4R)-4-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-5-(3,4-difluorophenyl)pentanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-[(2S)-2-[(4R)-4-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-5-(3,4-difluorophenyl)pentanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2R)-1-[(2S)-2-[(4R)-4-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-5-(3,4-difluorophenyl)pentanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide is C[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1C(=O)CC[C@H](Cc1ccc(F)c(F)c1)NC(=O)c1cc(-c2c(Cl)cnn2C)c(Cl)o1.
What is the InChIKey of N-[(2R)-1-[(2S)-2-[(4R)-4-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-5-(3,4-difluorophenyl)pentanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide?
The InChIKey is BNKUVDAJHUBXJE-OFUUFJSKSA-N. The full InChI is InChI=1S/C33H32Cl2F2N6O5/c1-18(40-31(45)20-9-11-38-12-10-20)33(47)43-13-3-4-26(43)27(44)8-6-21(14-19-5-7-24(36)25(37)15-19)41-32(46)28-16-22(30(35)48-28)29-23(34)17-39-42(29)2/h5,7,9-12,15-18,21,26H,3-4,6,8,13-14H2,1-2H3,(H,40,45)(H,41,46)/t18-,21-,26+/m1/s1.
What are the key properties of N-[(2R)-1-[(2S)-2-[(4R)-4-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-5-(3,4-difluorophenyl)pentanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide?
N-[(2R)-1-[(2S)-2-[(4R)-4-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-5-(3,4-difluorophenyl)pentanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide has a molecular weight of 701.56 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2S)-2-[(4R)-4-[[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carbonyl]amino]-5-(3,4-difluorophenyl)pentanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 157403337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).