3-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]-2H-pyridine-3-carboxamide

C27H25F3N8O — CID 66836466

IUPAC3-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]-2H-pyridine-3-carboxamide
SMILESNC(=O)C1(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3ccnc(N4C[C@@H]5C[C@H]4CN5)c3)c2)C=CC=NC1
InChIInChI=1S/C27H25F3N8O/c28-27(29,30)17-3-7-33-22(10-17)37-23-11-18(26(25(31)39)4-1-5-32-15-26)9-21(36-23)16-2-6-34-24(8-16)38-14-19-12-20(38)13-35-19/h1-11,19-20,35H,12-15H2,(H2,31,39)(H,33,36,37)/t19-,20-,26?/m0/s1
InChIKeyFEMJNZXRELYZFB-JRPFNRNASA-N
MW534.55 g/mol
LogP3.22
Rot. Bonds6

About 3-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]-2H-pyridine-3-carboxamide

3-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]-2H-pyridine-3-carboxamide (PubChem CID 66836466) has the molecular formula C27H25F3N8O and a molecular weight of 534.55 g/mol. Its IUPAC name is 3-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]-2H-pyridine-3-carboxamide.

Molecular Properties

Compound Name3-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]-2H-pyridine-3-carboxamide
PubChem CID66836466
Molecular FormulaC27H25F3N8O
Molecular Weight534.55 g/mol
Exact Mass534.21
IUPAC Name3-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]-2H-pyridine-3-carboxamide
SMILESNC(=O)C1(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3ccnc(N4C[C@@H]5C[C@H]4CN5)c3)c2)C=CC=NC1
InChIInChI=1S/C27H25F3N8O/c28-27(29,30)17-3-7-33-22(10-17)37-23-11-18(26(25(31)39)4-1-5-32-15-26)9-21(36-23)16-2-6-34-24(8-16)38-14-19-12-20(38)13-35-19/h1-11,19-20,35H,12-15H2,(H2,31,39)(H,33,36,37)/t19-,20-,26?/m0/s1
InChIKeyFEMJNZXRELYZFB-JRPFNRNASA-N
XLogP3.22
TPSA121.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]-2H-pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]-2H-pyridine-3-carboxamide?
The IUPAC name of 3-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]-2H-pyridine-3-carboxamide (CID 66836466) is 3-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]-2H-pyridine-3-carboxamide.
What is the SMILES notation for 3-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]-2H-pyridine-3-carboxamide?
The canonical SMILES for 3-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]-2H-pyridine-3-carboxamide is NC(=O)C1(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3ccnc(N4C[C@@H]5C[C@H]4CN5)c3)c2)C=CC=NC1.
What is the InChIKey of 3-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]-2H-pyridine-3-carboxamide?
The InChIKey is FEMJNZXRELYZFB-JRPFNRNASA-N. The full InChI is InChI=1S/C27H25F3N8O/c28-27(29,30)17-3-7-33-22(10-17)37-23-11-18(26(25(31)39)4-1-5-32-15-26)9-21(36-23)16-2-6-34-24(8-16)38-14-19-12-20(38)13-35-19/h1-11,19-20,35H,12-15H2,(H2,31,39)(H,33,36,37)/t19-,20-,26?/m0/s1.
What are the key properties of 3-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]-2H-pyridine-3-carboxamide?
3-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]-2H-pyridine-3-carboxamide has a molecular weight of 534.55 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]-2H-pyridine-3-carboxamide is sourced from PubChem (CID 66836466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).