(3S,4R)-4-[[4-[2,6-dimethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)thieno[3,2-c]pyrazol-5-yl]-5-fluoropyrimidin-2-yl]amino]oxan-3-ol

C19H21F4N5O3S — CID 176902483

IUPAC(3S,4R)-4-[[4-[2,6-dimethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)thieno[3,2-c]pyrazol-5-yl]-5-fluoropyrimidin-2-yl]amino]oxan-3-ol
SMILESCc1c(-c2nc(N[C@@H]3CCOC[C@H]3O)ncc2F)sc2c(C(C)(O)C(F)(F)F)n(C)nc12
InChIInChI=1S/C19H21F4N5O3S/c1-8-12-15(16(28(3)27-12)18(2,30)19(21,22)23)32-14(8)13-9(20)6-24-17(26-13)25-10-4-5-31-7-11(10)29/h6,10-11,29-30H,4-5,7H2,1-3H3,(H,24,25,26)/t10-,11-,18?/m1/s1
InChIKeyQFYJNGXJLVBOIC-LSSOAPJISA-N
MW475.47 g/mol
LogP2.87
Rot. Bonds4

About (3S,4R)-4-[[4-[2,6-dimethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)thieno[3,2-c]pyrazol-5-yl]-5-fluoropyrimidin-2-yl]amino]oxan-3-ol

(3S,4R)-4-[[4-[2,6-dimethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)thieno[3,2-c]pyrazol-5-yl]-5-fluoropyrimidin-2-yl]amino]oxan-3-ol (PubChem CID 176902483) has the molecular formula C19H21F4N5O3S and a molecular weight of 475.47 g/mol. Its IUPAC name is (3S,4R)-4-[[4-[2,6-dimethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)thieno[3,2-c]pyrazol-5-yl]-5-fluoropyrimidin-2-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[4-[2,6-dimethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)thieno[3,2-c]pyrazol-5-yl]-5-fluoropyrimidin-2-yl]amino]oxan-3-ol
PubChem CID176902483
Molecular FormulaC19H21F4N5O3S
Molecular Weight475.47 g/mol
Exact Mass475.13
IUPAC Name(3S,4R)-4-[[4-[2,6-dimethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)thieno[3,2-c]pyrazol-5-yl]-5-fluoropyrimidin-2-yl]amino]oxan-3-ol
SMILESCc1c(-c2nc(N[C@@H]3CCOC[C@H]3O)ncc2F)sc2c(C(C)(O)C(F)(F)F)n(C)nc12
InChIInChI=1S/C19H21F4N5O3S/c1-8-12-15(16(28(3)27-12)18(2,30)19(21,22)23)32-14(8)13-9(20)6-24-17(26-13)25-10-4-5-31-7-11(10)29/h6,10-11,29-30H,4-5,7H2,1-3H3,(H,24,25,26)/t10-,11-,18?/m1/s1
InChIKeyQFYJNGXJLVBOIC-LSSOAPJISA-N
XLogP2.87
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S,4R)-4-[[4-[2,6-dimethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)thieno[3,2-c]pyrazol-5-yl]-5-fluoropyrimidin-2-yl]amino]oxan-3-ol with MolForge

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Related Compounds

(3S,4R)-4-[[5-fluoro-4-[8-fluoro-4-(2-hydroxypropan-2-yl)-2-methylquinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 171486515
(3S,4R)-4-[[5-fluoro-7-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
CID 169117997
7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methoxy-2-methyl-1-propan-2-ylquinolin-4-one
CID 177132744
7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,3-dimethyl-1-propan-2-ylquinolin-4-one
CID 175956215
(3S,4R)-4-[[2-(1-methylpiperidin-4-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]oxan-3-ol
CID 171661160
2-ethyl-8-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1,4-dimethyl-2,3-dihydro-1,4-benzodiazepin-5-one
CID 178027705
5-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-yl-2-[(propan-2-ylamino)methyl]quinolin-4-one
CID 177132898
4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 170440661
(3S,4R)-4-[[5-chloro-4-[(2R)-5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 175764506
7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-2-(morpholin-4-ylmethyl)-1-propan-2-ylquinolin-4-one
CID 175956224
3-chloro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-methyl-1-propan-2-ylquinolin-4-one
CID 175956233
(3S,4R)-4-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]oxan-3-ol
CID 170740164

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[4-[2,6-dimethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)thieno[3,2-c]pyrazol-5-yl]-5-fluoropyrimidin-2-yl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[4-[2,6-dimethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)thieno[3,2-c]pyrazol-5-yl]-5-fluoropyrimidin-2-yl]amino]oxan-3-ol (CID 176902483) is (3S,4R)-4-[[4-[2,6-dimethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)thieno[3,2-c]pyrazol-5-yl]-5-fluoropyrimidin-2-yl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[4-[2,6-dimethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)thieno[3,2-c]pyrazol-5-yl]-5-fluoropyrimidin-2-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[4-[2,6-dimethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)thieno[3,2-c]pyrazol-5-yl]-5-fluoropyrimidin-2-yl]amino]oxan-3-ol is Cc1c(-c2nc(N[C@@H]3CCOC[C@H]3O)ncc2F)sc2c(C(C)(O)C(F)(F)F)n(C)nc12.
What is the InChIKey of (3S,4R)-4-[[4-[2,6-dimethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)thieno[3,2-c]pyrazol-5-yl]-5-fluoropyrimidin-2-yl]amino]oxan-3-ol?
The InChIKey is QFYJNGXJLVBOIC-LSSOAPJISA-N. The full InChI is InChI=1S/C19H21F4N5O3S/c1-8-12-15(16(28(3)27-12)18(2,30)19(21,22)23)32-14(8)13-9(20)6-24-17(26-13)25-10-4-5-31-7-11(10)29/h6,10-11,29-30H,4-5,7H2,1-3H3,(H,24,25,26)/t10-,11-,18?/m1/s1.
What are the key properties of (3S,4R)-4-[[4-[2,6-dimethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)thieno[3,2-c]pyrazol-5-yl]-5-fluoropyrimidin-2-yl]amino]oxan-3-ol?
(3S,4R)-4-[[4-[2,6-dimethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)thieno[3,2-c]pyrazol-5-yl]-5-fluoropyrimidin-2-yl]amino]oxan-3-ol has a molecular weight of 475.47 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[4-[2,6-dimethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)thieno[3,2-c]pyrazol-5-yl]-5-fluoropyrimidin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 176902483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).