(2R,3S)-3-[4-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]triazol-1-yl]-2-methylbutane-1,2-diol

C19H22F2N6O2 — CID 118272229

IUPAC(2R,3S)-3-[4-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]triazol-1-yl]-2-methylbutane-1,2-diol
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2cn([C@@H](C)[C@@](C)(O)CO)nn2)c1
InChIInChI=1S/C19H22F2N6O2/c1-11-6-14(15-9-27(26-25-15)12(2)19(3,29)10-28)23-17(7-11)24-16-8-13(18(20)21)4-5-22-16/h4-9,12,18,28-29H,10H2,1-3H3,(H,22,23,24)/t12-,19-/m0/s1
InChIKeyWXYUEQQZDOPLBV-BUXKBTBVSA-N
MW404.42 g/mol
LogP3.03
Rot. Bonds7

About (2R,3S)-3-[4-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]triazol-1-yl]-2-methylbutane-1,2-diol

(2R,3S)-3-[4-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]triazol-1-yl]-2-methylbutane-1,2-diol (PubChem CID 118272229) has the molecular formula C19H22F2N6O2 and a molecular weight of 404.42 g/mol. Its IUPAC name is (2R,3S)-3-[4-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]triazol-1-yl]-2-methylbutane-1,2-diol.

Molecular Properties

Compound Name(2R,3S)-3-[4-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]triazol-1-yl]-2-methylbutane-1,2-diol
PubChem CID118272229
Molecular FormulaC19H22F2N6O2
Molecular Weight404.42 g/mol
Exact Mass404.18
IUPAC Name(2R,3S)-3-[4-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]triazol-1-yl]-2-methylbutane-1,2-diol
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2cn([C@@H](C)[C@@](C)(O)CO)nn2)c1
InChIInChI=1S/C19H22F2N6O2/c1-11-6-14(15-9-27(26-25-15)12(2)19(3,29)10-28)23-17(7-11)24-16-8-13(18(20)21)4-5-22-16/h4-9,12,18,28-29H,10H2,1-3H3,(H,22,23,24)/t12-,19-/m0/s1
InChIKeyWXYUEQQZDOPLBV-BUXKBTBVSA-N
XLogP3.03
TPSA108.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[4-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]triazol-1-yl]-2-methylbutane-1,2-diol?
The IUPAC name of (2R,3S)-3-[4-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]triazol-1-yl]-2-methylbutane-1,2-diol (CID 118272229) is (2R,3S)-3-[4-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]triazol-1-yl]-2-methylbutane-1,2-diol.
What is the SMILES notation for (2R,3S)-3-[4-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]triazol-1-yl]-2-methylbutane-1,2-diol?
The canonical SMILES for (2R,3S)-3-[4-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]triazol-1-yl]-2-methylbutane-1,2-diol is Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2cn([C@@H](C)[C@@](C)(O)CO)nn2)c1.
What is the InChIKey of (2R,3S)-3-[4-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]triazol-1-yl]-2-methylbutane-1,2-diol?
The InChIKey is WXYUEQQZDOPLBV-BUXKBTBVSA-N. The full InChI is InChI=1S/C19H22F2N6O2/c1-11-6-14(15-9-27(26-25-15)12(2)19(3,29)10-28)23-17(7-11)24-16-8-13(18(20)21)4-5-22-16/h4-9,12,18,28-29H,10H2,1-3H3,(H,22,23,24)/t12-,19-/m0/s1.
What are the key properties of (2R,3S)-3-[4-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]triazol-1-yl]-2-methylbutane-1,2-diol?
(2R,3S)-3-[4-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]triazol-1-yl]-2-methylbutane-1,2-diol has a molecular weight of 404.42 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[4-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]triazol-1-yl]-2-methylbutane-1,2-diol is sourced from PubChem (CID 118272229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).