3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide

C25H29FN8O2 — CID 118114760

IUPAC3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H]2CCCN(c3nnc(C(N)=O)c(Nc4cncc(F)c4)n3)C2)cc1
InChIInChI=1S/C25H29FN8O2/c1-25(2,3)16-8-6-15(7-9-16)23(36)30-18-5-4-10-34(14-18)24-31-22(20(21(27)35)32-33-24)29-19-11-17(26)12-28-13-19/h6-9,11-13,18H,4-5,10,14H2,1-3H3,(H2,27,35)(H,30,36)(H,29,31,33)/t18-/m1/s1
InChIKeyJOAUAXDSUNVTQQ-GOSISDBHSA-N
MW492.56 g/mol
LogP2.94
Rot. Bonds6

About 3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide

3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 118114760) has the molecular formula C25H29FN8O2 and a molecular weight of 492.56 g/mol. Its IUPAC name is 3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID118114760
Molecular FormulaC25H29FN8O2
Molecular Weight492.56 g/mol
Exact Mass492.24
IUPAC Name3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H]2CCCN(c3nnc(C(N)=O)c(Nc4cncc(F)c4)n3)C2)cc1
InChIInChI=1S/C25H29FN8O2/c1-25(2,3)16-8-6-15(7-9-16)23(36)30-18-5-4-10-34(14-18)24-31-22(20(21(27)35)32-33-24)29-19-11-17(26)12-28-13-19/h6-9,11-13,18H,4-5,10,14H2,1-3H3,(H2,27,35)(H,30,36)(H,29,31,33)/t18-/m1/s1
InChIKeyJOAUAXDSUNVTQQ-GOSISDBHSA-N
XLogP2.94
TPSA139.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide (CID 118114760) is 3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide is CC(C)(C)c1ccc(C(=O)N[C@@H]2CCCN(c3nnc(C(N)=O)c(Nc4cncc(F)c4)n3)C2)cc1.
What is the InChIKey of 3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is JOAUAXDSUNVTQQ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29FN8O2/c1-25(2,3)16-8-6-15(7-9-16)23(36)30-18-5-4-10-34(14-18)24-31-22(20(21(27)35)32-33-24)29-19-11-17(26)12-28-13-19/h6-9,11-13,18H,4-5,10,14H2,1-3H3,(H2,27,35)(H,30,36)(H,29,31,33)/t18-/m1/s1.
What are the key properties of 3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide?
3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 492.56 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-5-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 118114760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).