5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide

C32H29F3N8O3 — CID 67530564

IUPAC5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)n3ccc4cc(Oc5cc(-c6ncccc6C(N)=O)ncn5)ccc43)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H29F3N8O3/c1-41-11-13-42(14-12-41)18-21-4-5-22(16-25(21)32(33,34)35)40-31(45)43-10-8-20-15-23(6-7-27(20)43)46-28-17-26(38-19-39-28)29-24(30(36)44)3-2-9-37-29/h2-10,15-17,19H,11-14,18H2,1H3,(H2,36,44)(H,40,45)
InChIKeyPTQKXULZXGQYFQ-UHFFFAOYSA-N
MW630.63 g/mol
LogP5.23
Rot. Bonds7

About 5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide

5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 67530564) has the molecular formula C32H29F3N8O3 and a molecular weight of 630.63 g/mol. Its IUPAC name is 5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID67530564
Molecular FormulaC32H29F3N8O3
Molecular Weight630.63 g/mol
Exact Mass630.23
IUPAC Name5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)n3ccc4cc(Oc5cc(-c6ncccc6C(N)=O)ncn5)ccc43)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H29F3N8O3/c1-41-11-13-42(14-12-41)18-21-4-5-22(16-25(21)32(33,34)35)40-31(45)43-10-8-20-15-23(6-7-27(20)43)46-28-17-26(38-19-39-28)29-24(30(36)44)3-2-9-37-29/h2-10,15-17,19H,11-14,18H2,1H3,(H2,36,44)(H,40,45)
InChIKeyPTQKXULZXGQYFQ-UHFFFAOYSA-N
XLogP5.23
TPSA131.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.63
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 67530564) is 5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide is CN1CCN(Cc2ccc(NC(=O)n3ccc4cc(Oc5cc(-c6ncccc6C(N)=O)ncn5)ccc43)cc2C(F)(F)F)CC1.
What is the InChIKey of 5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is PTQKXULZXGQYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N8O3/c1-41-11-13-42(14-12-41)18-21-4-5-22(16-25(21)32(33,34)35)40-31(45)43-10-8-20-15-23(6-7-27(20)43)46-28-17-26(38-19-39-28)29-24(30(36)44)3-2-9-37-29/h2-10,15-17,19H,11-14,18H2,1H3,(H2,36,44)(H,40,45).
What are the key properties of 5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 630.63 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 67530564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).