N-[(4-fluorophenyl)methyl]-4-[2-[3-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide

C30H33FN8O4 — CID 86344539

IUPACN-[(4-fluorophenyl)methyl]-4-[2-[3-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide
SMILESCOc1cc(Nc2nc3ccc(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)cn3n2)ccc1C(=O)N1CCOCC1
InChIInChI=1S/C30H33FN8O4/c1-42-26-18-23(6-8-25(26)28(40)37-14-16-43-17-15-37)33-29-34-27-9-7-24(20-39(27)35-29)36-10-12-38(13-11-36)30(41)32-19-21-2-4-22(31)5-3-21/h2-9,18,20H,10-17,19H2,1H3,(H,32,41)(H,33,35)
InChIKeyBIPZXMOYHQEWMM-UHFFFAOYSA-N
MW588.64 g/mol
LogP3.12
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-4-[2-[3-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide

N-[(4-fluorophenyl)methyl]-4-[2-[3-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide (PubChem CID 86344539) has the molecular formula C30H33FN8O4 and a molecular weight of 588.64 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[2-[3-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[2-[3-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide
PubChem CID86344539
Molecular FormulaC30H33FN8O4
Molecular Weight588.64 g/mol
Exact Mass588.26
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[2-[3-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide
SMILESCOc1cc(Nc2nc3ccc(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)cn3n2)ccc1C(=O)N1CCOCC1
InChIInChI=1S/C30H33FN8O4/c1-42-26-18-23(6-8-25(26)28(40)37-14-16-43-17-15-37)33-29-34-27-9-7-24(20-39(27)35-29)36-10-12-38(13-11-36)30(41)32-19-21-2-4-22(31)5-3-21/h2-9,18,20H,10-17,19H2,1H3,(H,32,41)(H,33,35)
InChIKeyBIPZXMOYHQEWMM-UHFFFAOYSA-N
XLogP3.12
TPSA116.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.64
LogP ≤ 53.12
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-[3-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[2-[3-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide (CID 86344539) is N-[(4-fluorophenyl)methyl]-4-[2-[3-methoxy-4-(morpholine-4-carbonyl)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-[3-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[2-[3-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide is COc1cc(Nc2nc3ccc(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)cn3n2)ccc1C(=O)N1CCOCC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[2-[3-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide?
The InChIKey is BIPZXMOYHQEWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O4/c1-42-26-18-23(6-8-25(26)28(40)37-14-16-43-17-15-37)33-29-34-27-9-7-24(20-39(27)35-29)36-10-12-38(13-11-36)30(41)32-19-21-2-4-22(31)5-3-21/h2-9,18,20H,10-17,19H2,1H3,(H,32,41)(H,33,35).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[2-[3-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide?
N-[(4-fluorophenyl)methyl]-4-[2-[3-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide has a molecular weight of 588.64 g/mol, XLogP of 3.12, 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-[3-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperazine-1-carboxamide is sourced from PubChem (CID 86344539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).