5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]amino]pyridine-3-carboxamide

C25H29ClF3N5O5 — CID 171640329

IUPAC5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]amino]pyridine-3-carboxamide
SMILESC[C@@H]1C[C@@H](C[C@H](NC(=O)c2cc(Cl)cnc2NC(=O)C23CC(C(F)(F)F)(C2)C3)C(O)C(=O)NC2CC2)C(=O)N1
InChIInChI=1S/C25H29ClF3N5O5/c1-11-4-12(19(36)31-11)5-16(17(35)21(38)32-14-2-3-14)33-20(37)15-6-13(26)7-30-18(15)34-22(39)23-8-24(9-23,10-23)25(27,28)29/h6-7,11-12,14,16-17,35H,2-5,8-10H2,1H3,(H,31,36)(H,32,38)(H,33,37)(H,30,34,39)/t11-,12+,16+,17?,23?,24?/m1/s1
InChIKeyDHPTWGJZTGMPDD-LJAPUTGUSA-N
MW571.98 g/mol
LogP2.06
Rot. Bonds9

About 5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]amino]pyridine-3-carboxamide

5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]amino]pyridine-3-carboxamide (PubChem CID 171640329) has the molecular formula C25H29ClF3N5O5 and a molecular weight of 571.98 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]amino]pyridine-3-carboxamide
PubChem CID171640329
Molecular FormulaC25H29ClF3N5O5
Molecular Weight571.98 g/mol
Exact Mass571.18
IUPAC Name5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]amino]pyridine-3-carboxamide
SMILESC[C@@H]1C[C@@H](C[C@H](NC(=O)c2cc(Cl)cnc2NC(=O)C23CC(C(F)(F)F)(C2)C3)C(O)C(=O)NC2CC2)C(=O)N1
InChIInChI=1S/C25H29ClF3N5O5/c1-11-4-12(19(36)31-11)5-16(17(35)21(38)32-14-2-3-14)33-20(37)15-6-13(26)7-30-18(15)34-22(39)23-8-24(9-23,10-23)25(27,28)29/h6-7,11-12,14,16-17,35H,2-5,8-10H2,1H3,(H,31,36)(H,32,38)(H,33,37)(H,30,34,39)/t11-,12+,16+,17?,23?,24?/m1/s1
InChIKeyDHPTWGJZTGMPDD-LJAPUTGUSA-N
XLogP2.06
TPSA149.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.98
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]amino]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]amino]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]amino]pyridine-3-carboxamide (CID 171640329) is 5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]amino]pyridine-3-carboxamide is C[C@@H]1C[C@@H](C[C@H](NC(=O)c2cc(Cl)cnc2NC(=O)C23CC(C(F)(F)F)(C2)C3)C(O)C(=O)NC2CC2)C(=O)N1.
What is the InChIKey of 5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]amino]pyridine-3-carboxamide?
The InChIKey is DHPTWGJZTGMPDD-LJAPUTGUSA-N. The full InChI is InChI=1S/C25H29ClF3N5O5/c1-11-4-12(19(36)31-11)5-16(17(35)21(38)32-14-2-3-14)33-20(37)15-6-13(26)7-30-18(15)34-22(39)23-8-24(9-23,10-23)25(27,28)29/h6-7,11-12,14,16-17,35H,2-5,8-10H2,1H3,(H,31,36)(H,32,38)(H,33,37)(H,30,34,39)/t11-,12+,16+,17?,23?,24?/m1/s1.
What are the key properties of 5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]amino]pyridine-3-carboxamide?
5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]amino]pyridine-3-carboxamide has a molecular weight of 571.98 g/mol, XLogP of 2.06, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 171640329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).