2-[[5-(1,1-difluoroethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine;hydrochloride

C29H27ClF5N6O3S- — CID 174239717

IUPAC2-[[5-(1,1-difluoroethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine;hydrochloride
SMILESCC(F)(F)C1CNCC(Nc2nccc(-c3cccnc3Oc3cc(F)c(C(NS(=O)[O-])c4ccccc4)c(F)c3F)n2)C1.Cl
InChIInChI=1S/C29H27F5N6O3S.ClH/c1-29(33,34)17-12-18(15-35-14-17)38-28-37-11-9-21(39-28)19-8-5-10-36-27(19)43-22-13-20(30)23(25(32)24(22)31)26(40-44(41)42)16-6-3-2-4-7-16;/h2-11,13,17-18,26,35,40H,12,14-15H2,1H3,(H,41,42)(H,37,38,39);1H/p-1
InChIKeyJKXWWYVWQUVKHZ-UHFFFAOYSA-M
MW670.08 g/mol
LogP5.69
Rot. Bonds10

About 2-[[5-(1,1-difluoroethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine;hydrochloride

2-[[5-(1,1-difluoroethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine;hydrochloride (PubChem CID 174239717) has the molecular formula C29H27ClF5N6O3S- and a molecular weight of 670.08 g/mol. Its IUPAC name is 2-[[5-(1,1-difluoroethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine;hydrochloride.

Molecular Properties

Compound Name2-[[5-(1,1-difluoroethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine;hydrochloride
PubChem CID174239717
Molecular FormulaC29H27ClF5N6O3S-
Molecular Weight670.08 g/mol
Exact Mass669.15
IUPAC Name2-[[5-(1,1-difluoroethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine;hydrochloride
SMILESCC(F)(F)C1CNCC(Nc2nccc(-c3cccnc3Oc3cc(F)c(C(NS(=O)[O-])c4ccccc4)c(F)c3F)n2)C1.Cl
InChIInChI=1S/C29H27F5N6O3S.ClH/c1-29(33,34)17-12-18(15-35-14-17)38-28-37-11-9-21(39-28)19-8-5-10-36-27(19)43-22-13-20(30)23(25(32)24(22)31)26(40-44(41)42)16-6-3-2-4-7-16;/h2-11,13,17-18,26,35,40H,12,14-15H2,1H3,(H,41,42)(H,37,38,39);1H/p-1
InChIKeyJKXWWYVWQUVKHZ-UHFFFAOYSA-M
XLogP5.69
TPSA124.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.08
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,1-difluoroethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine;hydrochloride?
The IUPAC name of 2-[[5-(1,1-difluoroethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine;hydrochloride (CID 174239717) is 2-[[5-(1,1-difluoroethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine;hydrochloride.
What is the SMILES notation for 2-[[5-(1,1-difluoroethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine;hydrochloride?
The canonical SMILES for 2-[[5-(1,1-difluoroethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine;hydrochloride is CC(F)(F)C1CNCC(Nc2nccc(-c3cccnc3Oc3cc(F)c(C(NS(=O)[O-])c4ccccc4)c(F)c3F)n2)C1.Cl.
What is the InChIKey of 2-[[5-(1,1-difluoroethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine;hydrochloride?
The InChIKey is JKXWWYVWQUVKHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H27F5N6O3S.ClH/c1-29(33,34)17-12-18(15-35-14-17)38-28-37-11-9-21(39-28)19-8-5-10-36-27(19)43-22-13-20(30)23(25(32)24(22)31)26(40-44(41)42)16-6-3-2-4-7-16;/h2-11,13,17-18,26,35,40H,12,14-15H2,1H3,(H,41,42)(H,37,38,39);1H/p-1.
What are the key properties of 2-[[5-(1,1-difluoroethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine;hydrochloride?
2-[[5-(1,1-difluoroethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine;hydrochloride has a molecular weight of 670.08 g/mol, XLogP of 5.69, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,1-difluoroethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine;hydrochloride is sourced from PubChem (CID 174239717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).