N-[(1S)-1-[(1R)-7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C28H28BrFN6O2 — CID 156779242

IUPACN-[(1S)-1-[(1R)-7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@@H]2CCCc3c(F)cc(Br)cc32)cc1
InChIInChI=1S/C28H28BrFN6O2/c1-15-25(16(2)35-34-15)17-7-9-19(10-8-17)32-28(38)26(33-27(37)24-11-12-31-36(24)3)21-6-4-5-20-22(21)13-18(29)14-23(20)30/h7-14,21,26H,4-6H2,1-3H3,(H,32,38)(H,33,37)(H,34,35)/t21-,26+/m1/s1
InChIKeyVYWIENNPOKGDMZ-RLWLMLJZSA-N
MW579.47 g/mol
LogP5.19
Rot. Bonds6

About N-[(1S)-1-[(1R)-7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-1-[(1R)-7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 156779242) has the molecular formula C28H28BrFN6O2 and a molecular weight of 579.47 g/mol. Its IUPAC name is N-[(1S)-1-[(1R)-7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R)-7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID156779242
Molecular FormulaC28H28BrFN6O2
Molecular Weight579.47 g/mol
Exact Mass578.14
IUPAC NameN-[(1S)-1-[(1R)-7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@@H]2CCCc3c(F)cc(Br)cc32)cc1
InChIInChI=1S/C28H28BrFN6O2/c1-15-25(16(2)35-34-15)17-7-9-19(10-8-17)32-28(38)26(33-27(37)24-11-12-31-36(24)3)21-6-4-5-20-22(21)13-18(29)14-23(20)30/h7-14,21,26H,4-6H2,1-3H3,(H,32,38)(H,33,37)(H,34,35)/t21-,26+/m1/s1
InChIKeyVYWIENNPOKGDMZ-RLWLMLJZSA-N
XLogP5.19
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.47
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R)-7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-[(1R)-7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 156779242) is N-[(1S)-1-[(1R)-7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1R)-7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1R)-7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@@H]2CCCc3c(F)cc(Br)cc32)cc1.
What is the InChIKey of N-[(1S)-1-[(1R)-7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is VYWIENNPOKGDMZ-RLWLMLJZSA-N. The full InChI is InChI=1S/C28H28BrFN6O2/c1-15-25(16(2)35-34-15)17-7-9-19(10-8-17)32-28(38)26(33-27(37)24-11-12-31-36(24)3)21-6-4-5-20-22(21)13-18(29)14-23(20)30/h7-14,21,26H,4-6H2,1-3H3,(H,32,38)(H,33,37)(H,34,35)/t21-,26+/m1/s1.
What are the key properties of N-[(1S)-1-[(1R)-7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-1-[(1R)-7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 579.47 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R)-7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 156779242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).