(1S,2S,3R,4R)-3-[[2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C19H22F3N7O2 — CID 68780115

IUPAC(1S,2S,3R,4R)-3-[[2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESC[C@@H](O)Cn1cc(Nc2ncc(C(F)(F)F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIInChI=1S/C19H22F3N7O2/c1-9(30)7-29-8-12(5-25-29)26-18-24-6-13(19(20,21)22)17(28-18)27-15-11-3-2-10(4-11)14(15)16(23)31/h2-3,5-6,8-11,14-15,30H,4,7H2,1H3,(H2,23,31)(H2,24,26,27,28)/t9-,10-,11+,14+,15-/m1/s1
InChIKeyGFIISANGXWSSNI-HFLGISGGSA-N
MW437.43 g/mol
LogP1.90
Rot. Bonds7

About (1S,2S,3R,4R)-3-[[2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4R)-3-[[2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 68780115) has the molecular formula C19H22F3N7O2 and a molecular weight of 437.43 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID68780115
Molecular FormulaC19H22F3N7O2
Molecular Weight437.43 g/mol
Exact Mass437.18
IUPAC Name(1S,2S,3R,4R)-3-[[2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESC[C@@H](O)Cn1cc(Nc2ncc(C(F)(F)F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIInChI=1S/C19H22F3N7O2/c1-9(30)7-29-8-12(5-25-29)26-18-24-6-13(19(20,21)22)17(28-18)27-15-11-3-2-10(4-11)14(15)16(23)31/h2-3,5-6,8-11,14-15,30H,4,7H2,1H3,(H2,23,31)(H2,24,26,27,28)/t9-,10-,11+,14+,15-/m1/s1
InChIKeyGFIISANGXWSSNI-HFLGISGGSA-N
XLogP1.90
TPSA130.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,3R,4R)-3-[[2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 68780115) is (1S,2S,3R,4R)-3-[[2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,3R,4R)-3-[[2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is C[C@@H](O)Cn1cc(Nc2ncc(C(F)(F)F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1.
What is the InChIKey of (1S,2S,3R,4R)-3-[[2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is GFIISANGXWSSNI-HFLGISGGSA-N. The full InChI is InChI=1S/C19H22F3N7O2/c1-9(30)7-29-8-12(5-25-29)26-18-24-6-13(19(20,21)22)17(28-18)27-15-11-3-2-10(4-11)14(15)16(23)31/h2-3,5-6,8-11,14-15,30H,4,7H2,1H3,(H2,23,31)(H2,24,26,27,28)/t9-,10-,11+,14+,15-/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,3R,4R)-3-[[2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 437.43 g/mol, XLogP of 1.90, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 68780115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).