4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxamide

C24H21ClF3N7O — CID 90114871

IUPAC4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)nc1)N1CCN(c2ncnc3[nH]c(-c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C24H21ClF3N7O/c25-17-4-2-16(3-5-17)19-11-18-21(33-19)31-14-32-22(18)34-7-9-35(10-8-34)23(36)30-13-15-1-6-20(29-12-15)24(26,27)28/h1-6,11-12,14H,7-10,13H2,(H,30,36)(H,31,32,33)
InChIKeyMPBULGNIWQLCEN-UHFFFAOYSA-N
MW515.93 g/mol
LogP4.72
Rot. Bonds4

About 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxamide

4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxamide (PubChem CID 90114871) has the molecular formula C24H21ClF3N7O and a molecular weight of 515.93 g/mol. Its IUPAC name is 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxamide
PubChem CID90114871
Molecular FormulaC24H21ClF3N7O
Molecular Weight515.93 g/mol
Exact Mass515.14
IUPAC Name4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)nc1)N1CCN(c2ncnc3[nH]c(-c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C24H21ClF3N7O/c25-17-4-2-16(3-5-17)19-11-18-21(33-19)31-14-32-22(18)34-7-9-35(10-8-34)23(36)30-13-15-1-6-20(29-12-15)24(26,27)28/h1-6,11-12,14H,7-10,13H2,(H,30,36)(H,31,32,33)
InChIKeyMPBULGNIWQLCEN-UHFFFAOYSA-N
XLogP4.72
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.93
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxamide (CID 90114871) is 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxamide is O=C(NCc1ccc(C(F)(F)F)nc1)N1CCN(c2ncnc3[nH]c(-c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxamide?
The InChIKey is MPBULGNIWQLCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N7O/c25-17-4-2-16(3-5-17)19-11-18-21(33-19)31-14-32-22(18)34-7-9-35(10-8-34)23(36)30-13-15-1-6-20(29-12-15)24(26,27)28/h1-6,11-12,14H,7-10,13H2,(H,30,36)(H,31,32,33).
What are the key properties of 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxamide?
4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxamide has a molecular weight of 515.93 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 90114871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).