(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-2-pyrimidin-5-yl-N-spiro[3.5]nonan-7-ylpropanamide

C25H27ClF4N4O2S — CID 168511528

IUPAC(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-2-pyrimidin-5-yl-N-spiro[3.5]nonan-7-ylpropanamide
SMILESC[C@](C(=O)NC1CCC2(CCC2)CC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C25H27ClF4N4O2S/c1-23(16-13-31-15-32-14-16,22(36)33-17-7-11-24(12-8-17)9-2-10-24)34(21(35)20(26)27)18-3-5-19(6-4-18)37-25(28,29)30/h3-6,13-15,17,20H,2,7-12H2,1H3,(H,33,36)/t20-,23+/m0/s1
InChIKeyQGDUIYWSXOVYLY-NZQKXSOJSA-N
MW559.03 g/mol
LogP6.10
Rot. Bonds7

About (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-2-pyrimidin-5-yl-N-spiro[3.5]nonan-7-ylpropanamide

(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-2-pyrimidin-5-yl-N-spiro[3.5]nonan-7-ylpropanamide (PubChem CID 168511528) has the molecular formula C25H27ClF4N4O2S and a molecular weight of 559.03 g/mol. Its IUPAC name is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-2-pyrimidin-5-yl-N-spiro[3.5]nonan-7-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-2-pyrimidin-5-yl-N-spiro[3.5]nonan-7-ylpropanamide
PubChem CID168511528
Molecular FormulaC25H27ClF4N4O2S
Molecular Weight559.03 g/mol
Exact Mass558.15
IUPAC Name(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-2-pyrimidin-5-yl-N-spiro[3.5]nonan-7-ylpropanamide
SMILESC[C@](C(=O)NC1CCC2(CCC2)CC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C25H27ClF4N4O2S/c1-23(16-13-31-15-32-14-16,22(36)33-17-7-11-24(12-8-17)9-2-10-24)34(21(35)20(26)27)18-3-5-19(6-4-18)37-25(28,29)30/h3-6,13-15,17,20H,2,7-12H2,1H3,(H,33,36)/t20-,23+/m0/s1
InChIKeyQGDUIYWSXOVYLY-NZQKXSOJSA-N
XLogP6.10
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.03
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-2-pyrimidin-5-yl-N-spiro[3.5]nonan-7-ylpropanamide?
The IUPAC name of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-2-pyrimidin-5-yl-N-spiro[3.5]nonan-7-ylpropanamide (CID 168511528) is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-2-pyrimidin-5-yl-N-spiro[3.5]nonan-7-ylpropanamide.
What is the SMILES notation for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-2-pyrimidin-5-yl-N-spiro[3.5]nonan-7-ylpropanamide?
The canonical SMILES for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-2-pyrimidin-5-yl-N-spiro[3.5]nonan-7-ylpropanamide is C[C@](C(=O)NC1CCC2(CCC2)CC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-2-pyrimidin-5-yl-N-spiro[3.5]nonan-7-ylpropanamide?
The InChIKey is QGDUIYWSXOVYLY-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H27ClF4N4O2S/c1-23(16-13-31-15-32-14-16,22(36)33-17-7-11-24(12-8-17)9-2-10-24)34(21(35)20(26)27)18-3-5-19(6-4-18)37-25(28,29)30/h3-6,13-15,17,20H,2,7-12H2,1H3,(H,33,36)/t20-,23+/m0/s1.
What are the key properties of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-2-pyrimidin-5-yl-N-spiro[3.5]nonan-7-ylpropanamide?
(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-2-pyrimidin-5-yl-N-spiro[3.5]nonan-7-ylpropanamide has a molecular weight of 559.03 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-2-pyrimidin-5-yl-N-spiro[3.5]nonan-7-ylpropanamide is sourced from PubChem (CID 168511528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).