(3R,4R)-1-cyclopropylsulfonyl-4-[[7-[4-(difluoromethyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol

C21H22F3N5O3S — CID 170061160

IUPAC(3R,4R)-1-cyclopropylsulfonyl-4-[[7-[4-(difluoromethyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
SMILESO=S(=O)(C1CC1)N1CC[C@@H](Nc2ncc3c(F)cc(-c4ccc(C(F)F)cc4)n3n2)[C@H](O)C1
InChIInChI=1S/C21H22F3N5O3S/c22-15-9-17(12-1-3-13(4-2-12)20(23)24)29-18(15)10-25-21(27-29)26-16-7-8-28(11-19(16)30)33(31,32)14-5-6-14/h1-4,9-10,14,16,19-20,30H,5-8,11H2,(H,26,27)/t16-,19-/m1/s1
InChIKeyAONRDWKWMIQKMI-VQIMIIECSA-N
MW481.50 g/mol
LogP2.81
Rot. Bonds6

About (3R,4R)-1-cyclopropylsulfonyl-4-[[7-[4-(difluoromethyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol

(3R,4R)-1-cyclopropylsulfonyl-4-[[7-[4-(difluoromethyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol (PubChem CID 170061160) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is (3R,4R)-1-cyclopropylsulfonyl-4-[[7-[4-(difluoromethyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-cyclopropylsulfonyl-4-[[7-[4-(difluoromethyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
PubChem CID170061160
Molecular FormulaC21H22F3N5O3S
Molecular Weight481.50 g/mol
Exact Mass481.14
IUPAC Name(3R,4R)-1-cyclopropylsulfonyl-4-[[7-[4-(difluoromethyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
SMILESO=S(=O)(C1CC1)N1CC[C@@H](Nc2ncc3c(F)cc(-c4ccc(C(F)F)cc4)n3n2)[C@H](O)C1
InChIInChI=1S/C21H22F3N5O3S/c22-15-9-17(12-1-3-13(4-2-12)20(23)24)29-18(15)10-25-21(27-29)26-16-7-8-28(11-19(16)30)33(31,32)14-5-6-14/h1-4,9-10,14,16,19-20,30H,5-8,11H2,(H,26,27)/t16-,19-/m1/s1
InChIKeyAONRDWKWMIQKMI-VQIMIIECSA-N
XLogP2.81
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-1-cyclopropylsulfonyl-4-[[7-[4-(difluoromethyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-cyclopropylsulfonyl-4-[[7-[4-(difluoromethyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol?
The IUPAC name of (3R,4R)-1-cyclopropylsulfonyl-4-[[7-[4-(difluoromethyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol (CID 170061160) is (3R,4R)-1-cyclopropylsulfonyl-4-[[7-[4-(difluoromethyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-cyclopropylsulfonyl-4-[[7-[4-(difluoromethyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-cyclopropylsulfonyl-4-[[7-[4-(difluoromethyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol is O=S(=O)(C1CC1)N1CC[C@@H](Nc2ncc3c(F)cc(-c4ccc(C(F)F)cc4)n3n2)[C@H](O)C1.
What is the InChIKey of (3R,4R)-1-cyclopropylsulfonyl-4-[[7-[4-(difluoromethyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol?
The InChIKey is AONRDWKWMIQKMI-VQIMIIECSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c22-15-9-17(12-1-3-13(4-2-12)20(23)24)29-18(15)10-25-21(27-29)26-16-7-8-28(11-19(16)30)33(31,32)14-5-6-14/h1-4,9-10,14,16,19-20,30H,5-8,11H2,(H,26,27)/t16-,19-/m1/s1.
What are the key properties of (3R,4R)-1-cyclopropylsulfonyl-4-[[7-[4-(difluoromethyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol?
(3R,4R)-1-cyclopropylsulfonyl-4-[[7-[4-(difluoromethyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol has a molecular weight of 481.50 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-cyclopropylsulfonyl-4-[[7-[4-(difluoromethyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol is sourced from PubChem (CID 170061160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).