N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide

C27H31ClFN5O2 — CID 122184113

IUPACN-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CCCCC1
InChIInChI=1S/C27H31ClFN5O2/c1-17(2)34-23(16-25(31-34)30-18(3)35)19-11-12-22(24(15-19)33-13-6-5-7-14-33)32(4)27(36)26-20(28)9-8-10-21(26)29/h8-12,15-17H,5-7,13-14H2,1-4H3,(H,30,31,35)/i4D3
InChIKeyCVPCMJOHHJOBAS-GKOSEXJESA-N
MW515.05 g/mol
LogP6.15
Rot. Bonds7

About N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide

N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide (PubChem CID 122184113) has the molecular formula C27H31ClFN5O2 and a molecular weight of 515.05 g/mol. Its IUPAC name is N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide.

Molecular Properties

Compound NameN-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
PubChem CID122184113
Molecular FormulaC27H31ClFN5O2
Molecular Weight515.05 g/mol
Exact Mass514.23
IUPAC NameN-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CCCCC1
InChIInChI=1S/C27H31ClFN5O2/c1-17(2)34-23(16-25(31-34)30-18(3)35)19-11-12-22(24(15-19)33-13-6-5-7-14-33)32(4)27(36)26-20(28)9-8-10-21(26)29/h8-12,15-17H,5-7,13-14H2,1-4H3,(H,30,31,35)/i4D3
InChIKeyCVPCMJOHHJOBAS-GKOSEXJESA-N
XLogP6.15
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.05
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
The IUPAC name of N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide (CID 122184113) is N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide.
What is the SMILES notation for N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
The canonical SMILES for N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide is [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CCCCC1.
What is the InChIKey of N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
The InChIKey is CVPCMJOHHJOBAS-GKOSEXJESA-N. The full InChI is InChI=1S/C27H31ClFN5O2/c1-17(2)34-23(16-25(31-34)30-18(3)35)19-11-12-22(24(15-19)33-13-6-5-7-14-33)32(4)27(36)26-20(28)9-8-10-21(26)29/h8-12,15-17H,5-7,13-14H2,1-4H3,(H,30,31,35)/i4D3.
What are the key properties of N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide has a molecular weight of 515.05 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide is sourced from PubChem (CID 122184113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).