4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide

C28H29F3N8O2S — CID 134308517

IUPAC4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide
SMILESC[C@H](n1ccnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCC4(CC3)COC4)cn2)cs1)C(F)(F)F
InChIInChI=1S/C28H29F3N8O2S/c1-17(28(29,30)31)39-9-6-32-24(39)26-36-23(13-42-26)35-25(40)19-10-21(38-12-20(34-16-38)18-2-3-18)22(11-33-19)37-7-4-27(5-8-37)14-41-15-27/h6,9-13,16-18H,2-5,7-8,14-15H2,1H3,(H,35,40)/t17-/m0/s1
InChIKeyUUGFTOPAKDQXSQ-KRWDZBQOSA-N
MW598.66 g/mol
LogP5.46
Rot. Bonds7

About 4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide

4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide (PubChem CID 134308517) has the molecular formula C28H29F3N8O2S and a molecular weight of 598.66 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide
PubChem CID134308517
Molecular FormulaC28H29F3N8O2S
Molecular Weight598.66 g/mol
Exact Mass598.21
IUPAC Name4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide
SMILESC[C@H](n1ccnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCC4(CC3)COC4)cn2)cs1)C(F)(F)F
InChIInChI=1S/C28H29F3N8O2S/c1-17(28(29,30)31)39-9-6-32-24(39)26-36-23(13-42-26)35-25(40)19-10-21(38-12-20(34-16-38)18-2-3-18)22(11-33-19)37-7-4-27(5-8-37)14-41-15-27/h6,9-13,16-18H,2-5,7-8,14-15H2,1H3,(H,35,40)/t17-/m0/s1
InChIKeyUUGFTOPAKDQXSQ-KRWDZBQOSA-N
XLogP5.46
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide (CID 134308517) is 4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide is C[C@H](n1ccnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCC4(CC3)COC4)cn2)cs1)C(F)(F)F.
What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The InChIKey is UUGFTOPAKDQXSQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H29F3N8O2S/c1-17(28(29,30)31)39-9-6-32-24(39)26-36-23(13-42-26)35-25(40)19-10-21(38-12-20(34-16-38)18-2-3-18)22(11-33-19)37-7-4-27(5-8-37)14-41-15-27/h6,9-13,16-18H,2-5,7-8,14-15H2,1H3,(H,35,40)/t17-/m0/s1.
What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide has a molecular weight of 598.66 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]imidazol-2-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 134308517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).