N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide

C30H36FN9O2 — CID 86344538

IUPACN-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc2ccc(N3CCN(C(=O)NCc4ccc(F)cc4)CC3)cn2n1
InChIInChI=1S/C30H36FN9O2/c1-36-11-13-37(14-12-36)24-7-9-26(27(19-24)42-2)33-29-34-28-10-8-25(21-40(28)35-29)38-15-17-39(18-16-38)30(41)32-20-22-3-5-23(31)6-4-22/h3-10,19,21H,11-18,20H2,1-2H3,(H,32,41)(H,33,35)
InChIKeyXDMQODJRBSCGRQ-UHFFFAOYSA-N
MW573.68 g/mol
LogP3.40
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide

N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide (PubChem CID 86344538) has the molecular formula C30H36FN9O2 and a molecular weight of 573.68 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide
PubChem CID86344538
Molecular FormulaC30H36FN9O2
Molecular Weight573.68 g/mol
Exact Mass573.30
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc2ccc(N3CCN(C(=O)NCc4ccc(F)cc4)CC3)cn2n1
InChIInChI=1S/C30H36FN9O2/c1-36-11-13-37(14-12-36)24-7-9-26(27(19-24)42-2)33-29-34-28-10-8-25(21-40(28)35-29)38-15-17-39(18-16-38)30(41)32-20-22-3-5-23(31)6-4-22/h3-10,19,21H,11-18,20H2,1-2H3,(H,32,41)(H,33,35)
InChIKeyXDMQODJRBSCGRQ-UHFFFAOYSA-N
XLogP3.40
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.68
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide (CID 86344538) is N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide is COc1cc(N2CCN(C)CC2)ccc1Nc1nc2ccc(N3CCN(C(=O)NCc4ccc(F)cc4)CC3)cn2n1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide?
The InChIKey is XDMQODJRBSCGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN9O2/c1-36-11-13-37(14-12-36)24-7-9-26(27(19-24)42-2)33-29-34-28-10-8-25(21-40(28)35-29)38-15-17-39(18-16-38)30(41)32-20-22-3-5-23(31)6-4-22/h3-10,19,21H,11-18,20H2,1-2H3,(H,32,41)(H,33,35).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide?
N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide has a molecular weight of 573.68 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide is sourced from PubChem (CID 86344538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).