5-amino-1-(4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

C23H23F3N6O2 — CID 147971049

IUPAC5-amino-1-(4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
SMILESCc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CNCC3(F)F)c(N)c2C(N)=O)cc1
InChIInChI=1S/C23H23F3N6O2/c1-12-2-7-15(24)8-16(12)22(34)30-9-13-3-5-14(6-4-13)19-18(21(28)33)20(27)32(31-19)17-10-29-11-23(17,25)26/h2-8,17,29H,9-11,27H2,1H3,(H2,28,33)(H,30,34)
InChIKeyIRIPQDYMENRUAN-UHFFFAOYSA-N
MW472.47 g/mol
LogP2.39
Rot. Bonds6

About 5-amino-1-(4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

5-amino-1-(4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (PubChem CID 147971049) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 5-amino-1-(4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
PubChem CID147971049
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name5-amino-1-(4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
SMILESCc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CNCC3(F)F)c(N)c2C(N)=O)cc1
InChIInChI=1S/C23H23F3N6O2/c1-12-2-7-15(24)8-16(12)22(34)30-9-13-3-5-14(6-4-13)19-18(21(28)33)20(27)32(31-19)17-10-29-11-23(17,25)26/h2-8,17,29H,9-11,27H2,1H3,(H2,28,33)(H,30,34)
InChIKeyIRIPQDYMENRUAN-UHFFFAOYSA-N
XLogP2.39
TPSA128.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

7-[2-(Prop-2-enoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983736
5-Amino-3-naphthalen-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
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CID 73670972
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5-Amino-1-ethyl-3-naphthalen-2-ylpyrazole-4-carboxamide
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5-Amino-3-naphthalen-2-yl-1-(piperidin-4-ylmethyl)pyrazole-4-carboxamide
CID 76321178
5-Amino-3-naphthalen-2-yl-1-propan-2-ylpyrazole-4-carboxamide
CID 76321190
5-Amino-1-(2-methylpropyl)-3-naphthalen-2-ylpyrazole-4-carboxamide
CID 76324816
3,6-dimethyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137106566
US10138229, Example 128
CID 89969023
US10266513, Example 74
CID 90118936
US10266513, Example 75
CID 90136341

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (CID 147971049) is 5-amino-1-(4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CNCC3(F)F)c(N)c2C(N)=O)cc1.
What is the InChIKey of 5-amino-1-(4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The InChIKey is IRIPQDYMENRUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-12-2-7-15(24)8-16(12)22(34)30-9-13-3-5-14(6-4-13)19-18(21(28)33)20(27)32(31-19)17-10-29-11-23(17,25)26/h2-8,17,29H,9-11,27H2,1H3,(H2,28,33)(H,30,34).
What are the key properties of 5-amino-1-(4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
5-amino-1-(4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 472.47 g/mol, XLogP of 2.39, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 147971049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).