N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C29H34F5N5O3 — CID 167306575

IUPACN-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)NC(C(=O)Nc1ccc(CC(=O)N2CC(F)CC2C(F)(F)F)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C29H34F5N5O3/c1-15(2)39-22(9-10-35-39)27(41)37-26(25(17-4-5-17)18-6-7-18)28(42)36-21-8-3-16(11-20(21)31)12-24(40)38-14-19(30)13-23(38)29(32,33)34/h3,8-11,15,17-19,23,25-26H,4-7,12-14H2,1-2H3,(H,36,42)(H,37,41)
InChIKeyIUCLNCOPLCHAOL-UHFFFAOYSA-N
MW595.61 g/mol
LogP4.82
Rot. Bonds10

About N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 167306575) has the molecular formula C29H34F5N5O3 and a molecular weight of 595.61 g/mol. Its IUPAC name is N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID167306575
Molecular FormulaC29H34F5N5O3
Molecular Weight595.61 g/mol
Exact Mass595.26
IUPAC NameN-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)NC(C(=O)Nc1ccc(CC(=O)N2CC(F)CC2C(F)(F)F)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C29H34F5N5O3/c1-15(2)39-22(9-10-35-39)27(41)37-26(25(17-4-5-17)18-6-7-18)28(42)36-21-8-3-16(11-20(21)31)12-24(40)38-14-19(30)13-23(38)29(32,33)34/h3,8-11,15,17-19,23,25-26H,4-7,12-14H2,1-2H3,(H,36,42)(H,37,41)
InChIKeyIUCLNCOPLCHAOL-UHFFFAOYSA-N
XLogP4.82
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.61
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 167306575) is N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)NC(C(=O)Nc1ccc(CC(=O)N2CC(F)CC2C(F)(F)F)cc1F)C(C1CC1)C1CC1.
What is the InChIKey of N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is IUCLNCOPLCHAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F5N5O3/c1-15(2)39-22(9-10-35-39)27(41)37-26(25(17-4-5-17)18-6-7-18)28(42)36-21-8-3-16(11-20(21)31)12-24(40)38-14-19(30)13-23(38)29(32,33)34/h3,8-11,15,17-19,23,25-26H,4-7,12-14H2,1-2H3,(H,36,42)(H,37,41).
What are the key properties of N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 595.61 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 167306575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).