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

C24H26ClF3N8O2S — CID 129211764

IUPAC6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1cc(N2CCN3CCCC3C2)ncn1)c1ncc(C(O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C24H26ClF3N8O2S/c1-13(23-30-10-18(39-23)22(38)34-19-7-15(24(26,27)28)16(25)9-29-19)33-21(37)17-8-20(32-12-31-17)36-6-5-35-4-2-3-14(35)11-36/h7-10,12-14,22,38H,2-6,11H2,1H3,(H,29,34)(H,33,37)
InChIKeyFSKUYHRBZHCVMQ-UHFFFAOYSA-N
MW583.04 g/mol
LogP3.88
Rot. Bonds7

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

6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide (PubChem CID 129211764) has the molecular formula C24H26ClF3N8O2S and a molecular weight of 583.04 g/mol. Its IUPAC name is 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide
PubChem CID129211764
Molecular FormulaC24H26ClF3N8O2S
Molecular Weight583.04 g/mol
Exact Mass582.15
IUPAC Name6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1cc(N2CCN3CCCC3C2)ncn1)c1ncc(C(O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C24H26ClF3N8O2S/c1-13(23-30-10-18(39-23)22(38)34-19-7-15(24(26,27)28)16(25)9-29-19)33-21(37)17-8-20(32-12-31-17)36-6-5-35-4-2-3-14(35)11-36/h7-10,12-14,22,38H,2-6,11H2,1H3,(H,29,34)(H,33,37)
InChIKeyFSKUYHRBZHCVMQ-UHFFFAOYSA-N
XLogP3.88
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.04
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide (CID 129211764) is 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide is CC(NC(=O)c1cc(N2CCN3CCCC3C2)ncn1)c1ncc(C(O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide?
The InChIKey is FSKUYHRBZHCVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N8O2S/c1-13(23-30-10-18(39-23)22(38)34-19-7-15(24(26,27)28)16(25)9-29-19)33-21(37)17-8-20(32-12-31-17)36-6-5-35-4-2-3-14(35)11-36/h7-10,12-14,22,38H,2-6,11H2,1H3,(H,29,34)(H,33,37).
What are the key properties of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide?
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide has a molecular weight of 583.04 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 129211764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).