2-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

C26H21ClF3N5O — CID 140893348

IUPAC2-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILES[C-]#[N+]c1ccc(F)c([C@H](Nc2c(Cl)c(C)nc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)C(F)F)c1
InChIInChI=1S/C26H21ClF3N5O/c1-13-21(27)22(35-23(24(29)30)17-10-16(31-4)6-7-19(17)28)18-9-14(5-8-20(18)34-13)15-11-32-25(33-12-15)26(2,3)36/h5-12,23-24,36H,1-3H3,(H,34,35)/t23-/m0/s1
InChIKeyOUFRIWHAGGYQPT-QHCPKHFHSA-N
MW511.94 g/mol
LogP6.99
Rot. Bonds6

About 2-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 140893348) has the molecular formula C26H21ClF3N5O and a molecular weight of 511.94 g/mol. Its IUPAC name is 2-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID140893348
Molecular FormulaC26H21ClF3N5O
Molecular Weight511.94 g/mol
Exact Mass511.14
IUPAC Name2-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILES[C-]#[N+]c1ccc(F)c([C@H](Nc2c(Cl)c(C)nc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)C(F)F)c1
InChIInChI=1S/C26H21ClF3N5O/c1-13-21(27)22(35-23(24(29)30)17-10-16(31-4)6-7-19(17)28)18-9-14(5-8-20(18)34-13)15-11-32-25(33-12-15)26(2,3)36/h5-12,23-24,36H,1-3H3,(H,34,35)/t23-/m0/s1
InChIKeyOUFRIWHAGGYQPT-QHCPKHFHSA-N
XLogP6.99
TPSA75.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.94
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (CID 140893348) is 2-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is [C-]#[N+]c1ccc(F)c([C@H](Nc2c(Cl)c(C)nc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)C(F)F)c1.
What is the InChIKey of 2-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is OUFRIWHAGGYQPT-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H21ClF3N5O/c1-13-21(27)22(35-23(24(29)30)17-10-16(31-4)6-7-19(17)28)18-9-14(5-8-20(18)34-13)15-11-32-25(33-12-15)26(2,3)36/h5-12,23-24,36H,1-3H3,(H,34,35)/t23-/m0/s1.
What are the key properties of 2-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 511.94 g/mol, XLogP of 6.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 140893348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).