N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyridine-4-carboxamide

C22H29F3N4O4 — CID 73351832

IUPACN-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyridine-4-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C22H29F3N4O4/c1-12(2)16(18(30)22(23,24)25)27-20(32)15-6-5-11-29(15)21(33)17(13(3)4)28-19(31)14-7-9-26-10-8-14/h7-10,12-13,15-17H,5-6,11H2,1-4H3,(H,27,32)(H,28,31)/t15-,16-,17-/m0/s1
InChIKeyWKVVPOGWDPBMKS-ULQDDVLXSA-N
MW470.49 g/mol
LogP2.10
Rot. Bonds8

About N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyridine-4-carboxamide

N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyridine-4-carboxamide (PubChem CID 73351832) has the molecular formula C22H29F3N4O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyridine-4-carboxamide
PubChem CID73351832
Molecular FormulaC22H29F3N4O4
Molecular Weight470.49 g/mol
Exact Mass470.21
IUPAC NameN-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyridine-4-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C22H29F3N4O4/c1-12(2)16(18(30)22(23,24)25)27-20(32)15-6-5-11-29(15)21(33)17(13(3)4)28-19(31)14-7-9-26-10-8-14/h7-10,12-13,15-17H,5-6,11H2,1-4H3,(H,27,32)(H,28,31)/t15-,16-,17-/m0/s1
InChIKeyWKVVPOGWDPBMKS-ULQDDVLXSA-N
XLogP2.10
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyridine-4-carboxamide (CID 73351832) is N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyridine-4-carboxamide is CC(C)[C@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C.
What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyridine-4-carboxamide?
The InChIKey is WKVVPOGWDPBMKS-ULQDDVLXSA-N. The full InChI is InChI=1S/C22H29F3N4O4/c1-12(2)16(18(30)22(23,24)25)27-20(32)15-6-5-11-29(15)21(33)17(13(3)4)28-19(31)14-7-9-26-10-8-14/h7-10,12-13,15-17H,5-6,11H2,1-4H3,(H,27,32)(H,28,31)/t15-,16-,17-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyridine-4-carboxamide?
N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyridine-4-carboxamide has a molecular weight of 470.49 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 73351832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).