(3S)-3-amino-4-(3,4-difluorophenyl)-1-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)butan-2-one;tert-butyl N-[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]carbamate

C43H44F4N8O4 — CID 158655578

IUPAC(3S)-3-amino-4-(3,4-difluorophenyl)-1-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)butan-2-one;tert-butyl N-[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]carbamate
SMILESCn1nc(-c2ccncc2)cc1CC(=O)[C@@H](N)Cc1ccc(F)c(F)c1.Cn1nc(-c2ccncc2)cc1CC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H26F2N4O3.C19H18F2N4O/c1-24(2,3)33-23(32)28-21(12-15-5-6-18(25)19(26)11-15)22(31)14-17-13-20(29-30(17)4)16-7-9-27-10-8-16;1-25-14(10-18(24-25)13-4-6-23-7-5-13)11-19(26)17(22)9-12-2-3-15(20)16(21)8-12/h5-11,13,21H,12,14H2,1-4H3,(H,28,32);2-8,10,17H,9,11,22H2,1H3/t21-;17-/m00/s1
InChIKeyICCAXDOYUNJQDH-DJMLMHBKSA-N
MW812.87 g/mol
LogP6.45
Rot. Bonds13

About (3S)-3-amino-4-(3,4-difluorophenyl)-1-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)butan-2-one;tert-butyl N-[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]carbamate

(3S)-3-amino-4-(3,4-difluorophenyl)-1-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)butan-2-one;tert-butyl N-[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]carbamate (PubChem CID 158655578) has the molecular formula C43H44F4N8O4 and a molecular weight of 812.87 g/mol. Its IUPAC name is (3S)-3-amino-4-(3,4-difluorophenyl)-1-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)butan-2-one;tert-butyl N-[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name(3S)-3-amino-4-(3,4-difluorophenyl)-1-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)butan-2-one;tert-butyl N-[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]carbamate
PubChem CID158655578
Molecular FormulaC43H44F4N8O4
Molecular Weight812.87 g/mol
Exact Mass812.34
IUPAC Name(3S)-3-amino-4-(3,4-difluorophenyl)-1-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)butan-2-one;tert-butyl N-[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]carbamate
SMILESCn1nc(-c2ccncc2)cc1CC(=O)[C@@H](N)Cc1ccc(F)c(F)c1.Cn1nc(-c2ccncc2)cc1CC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H26F2N4O3.C19H18F2N4O/c1-24(2,3)33-23(32)28-21(12-15-5-6-18(25)19(26)11-15)22(31)14-17-13-20(29-30(17)4)16-7-9-27-10-8-16;1-25-14(10-18(24-25)13-4-6-23-7-5-13)11-19(26)17(22)9-12-2-3-15(20)16(21)8-12/h5-11,13,21H,12,14H2,1-4H3,(H,28,32);2-8,10,17H,9,11,22H2,1H3/t21-;17-/m00/s1
InChIKeyICCAXDOYUNJQDH-DJMLMHBKSA-N
XLogP6.45
TPSA159.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.87
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-amino-4-(3,4-difluorophenyl)-1-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)butan-2-one;tert-butyl N-[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(3,4-difluorophenyl)-1-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)butan-2-one;tert-butyl N-[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]carbamate?
The IUPAC name of (3S)-3-amino-4-(3,4-difluorophenyl)-1-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)butan-2-one;tert-butyl N-[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]carbamate (CID 158655578) is (3S)-3-amino-4-(3,4-difluorophenyl)-1-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)butan-2-one;tert-butyl N-[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for (3S)-3-amino-4-(3,4-difluorophenyl)-1-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)butan-2-one;tert-butyl N-[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]carbamate?
The canonical SMILES for (3S)-3-amino-4-(3,4-difluorophenyl)-1-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)butan-2-one;tert-butyl N-[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]carbamate is Cn1nc(-c2ccncc2)cc1CC(=O)[C@@H](N)Cc1ccc(F)c(F)c1.Cn1nc(-c2ccncc2)cc1CC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of (3S)-3-amino-4-(3,4-difluorophenyl)-1-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)butan-2-one;tert-butyl N-[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]carbamate?
The InChIKey is ICCAXDOYUNJQDH-DJMLMHBKSA-N. The full InChI is InChI=1S/C24H26F2N4O3.C19H18F2N4O/c1-24(2,3)33-23(32)28-21(12-15-5-6-18(25)19(26)11-15)22(31)14-17-13-20(29-30(17)4)16-7-9-27-10-8-16;1-25-14(10-18(24-25)13-4-6-23-7-5-13)11-19(26)17(22)9-12-2-3-15(20)16(21)8-12/h5-11,13,21H,12,14H2,1-4H3,(H,28,32);2-8,10,17H,9,11,22H2,1H3/t21-;17-/m00/s1.
What are the key properties of (3S)-3-amino-4-(3,4-difluorophenyl)-1-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)butan-2-one;tert-butyl N-[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]carbamate?
(3S)-3-amino-4-(3,4-difluorophenyl)-1-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)butan-2-one;tert-butyl N-[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]carbamate has a molecular weight of 812.87 g/mol, XLogP of 6.45, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(3,4-difluorophenyl)-1-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)butan-2-one;tert-butyl N-[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158655578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).