(3E)-1-[(7S)-3,7-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]urea

C19H21F3N4O2S — CID 146618135

IUPAC(3E)-1-[(7S)-3,7-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]urea
SMILESCc1c(C(F)(F)F)nc2c(c1NC(=O)/N=C/c1cnc(C(C)(C)O)s1)CC[C@@H]2C
InChIInChI=1S/C19H21F3N4O2S/c1-9-5-6-12-13(9)25-15(19(20,21)22)10(2)14(12)26-17(27)24-8-11-7-23-16(29-11)18(3,4)28/h7-9,28H,5-6H2,1-4H3,(H,25,26,27)/b24-8+/t9-/m0/s1
InChIKeyBCBYDYKHYXZKMP-HOKURIJDSA-N
MW426.46 g/mol
LogP4.79
Rot. Bonds3

About (3E)-1-[(7S)-3,7-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]urea

(3E)-1-[(7S)-3,7-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]urea (PubChem CID 146618135) has the molecular formula C19H21F3N4O2S and a molecular weight of 426.46 g/mol. Its IUPAC name is (3E)-1-[(7S)-3,7-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]urea.

Molecular Properties

Compound Name(3E)-1-[(7S)-3,7-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]urea
PubChem CID146618135
Molecular FormulaC19H21F3N4O2S
Molecular Weight426.46 g/mol
Exact Mass426.13
IUPAC Name(3E)-1-[(7S)-3,7-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]urea
SMILESCc1c(C(F)(F)F)nc2c(c1NC(=O)/N=C/c1cnc(C(C)(C)O)s1)CC[C@@H]2C
InChIInChI=1S/C19H21F3N4O2S/c1-9-5-6-12-13(9)25-15(19(20,21)22)10(2)14(12)26-17(27)24-8-11-7-23-16(29-11)18(3,4)28/h7-9,28H,5-6H2,1-4H3,(H,25,26,27)/b24-8+/t9-/m0/s1
InChIKeyBCBYDYKHYXZKMP-HOKURIJDSA-N
XLogP4.79
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(7S)-3,7-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]urea?
The IUPAC name of (3E)-1-[(7S)-3,7-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]urea (CID 146618135) is (3E)-1-[(7S)-3,7-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]urea.
What is the SMILES notation for (3E)-1-[(7S)-3,7-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]urea?
The canonical SMILES for (3E)-1-[(7S)-3,7-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]urea is Cc1c(C(F)(F)F)nc2c(c1NC(=O)/N=C/c1cnc(C(C)(C)O)s1)CC[C@@H]2C.
What is the InChIKey of (3E)-1-[(7S)-3,7-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]urea?
The InChIKey is BCBYDYKHYXZKMP-HOKURIJDSA-N. The full InChI is InChI=1S/C19H21F3N4O2S/c1-9-5-6-12-13(9)25-15(19(20,21)22)10(2)14(12)26-17(27)24-8-11-7-23-16(29-11)18(3,4)28/h7-9,28H,5-6H2,1-4H3,(H,25,26,27)/b24-8+/t9-/m0/s1.
What are the key properties of (3E)-1-[(7S)-3,7-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]urea?
(3E)-1-[(7S)-3,7-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]urea has a molecular weight of 426.46 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(7S)-3,7-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-3-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methylidene]urea is sourced from PubChem (CID 146618135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).