N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carboxamide

C26H30ClF3N8O3S — CID 129211876

IUPACN-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1cc(N2CCN3CC(CO)CCC3C2)ncn1)c1ncc(C(O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C26H30ClF3N8O3S/c1-14(25-32-9-20(42-25)24(41)36-21-6-17(26(28,29)30)18(27)8-31-21)35-23(40)19-7-22(34-13-33-19)38-5-4-37-10-15(12-39)2-3-16(37)11-38/h6-9,13-16,24,39,41H,2-5,10-12H2,1H3,(H,31,36)(H,35,40)
InChIKeyDFYJMNXTURIELL-UHFFFAOYSA-N
MW627.09 g/mol
LogP3.49
Rot. Bonds8

About N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carboxamide

N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carboxamide (PubChem CID 129211876) has the molecular formula C26H30ClF3N8O3S and a molecular weight of 627.09 g/mol. Its IUPAC name is N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carboxamide
PubChem CID129211876
Molecular FormulaC26H30ClF3N8O3S
Molecular Weight627.09 g/mol
Exact Mass626.18
IUPAC NameN-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1cc(N2CCN3CC(CO)CCC3C2)ncn1)c1ncc(C(O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C26H30ClF3N8O3S/c1-14(25-32-9-20(42-25)24(41)36-21-6-17(26(28,29)30)18(27)8-31-21)35-23(40)19-7-22(34-13-33-19)38-5-4-37-10-15(12-39)2-3-16(37)11-38/h6-9,13-16,24,39,41H,2-5,10-12H2,1H3,(H,31,36)(H,35,40)
InChIKeyDFYJMNXTURIELL-UHFFFAOYSA-N
XLogP3.49
TPSA139.63 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.09
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carboxamide (CID 129211876) is N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carboxamide is CC(NC(=O)c1cc(N2CCN3CC(CO)CCC3C2)ncn1)c1ncc(C(O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carboxamide?
The InChIKey is DFYJMNXTURIELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N8O3S/c1-14(25-32-9-20(42-25)24(41)36-21-6-17(26(28,29)30)18(27)8-31-21)35-23(40)19-7-22(34-13-33-19)38-5-4-37-10-15(12-39)2-3-16(37)11-38/h6-9,13-16,24,39,41H,2-5,10-12H2,1H3,(H,31,36)(H,35,40).
What are the key properties of N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carboxamide?
N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carboxamide has a molecular weight of 627.09 g/mol, XLogP of 3.49, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]-6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 129211876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).