8-chloro-7-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one

C21H23ClF2N4O2S — CID 129195756

IUPAC8-chloro-7-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one
SMILESCC(C)Nc1nc(-c2cc(=O)c3ccc(OC[C@@H]4CC(F)(F)CN4C)c(Cl)c3[nH]2)cs1
InChIInChI=1S/C21H23ClF2N4O2S/c1-11(2)25-20-27-15(9-31-20)14-6-16(29)13-4-5-17(18(22)19(13)26-14)30-8-12-7-21(23,24)10-28(12)3/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,25,27)(H,26,29)/t12-/m0/s1
InChIKeyAJSBSTOZSQCHKK-LBPRGKRZSA-N
MW468.96 g/mol
LogP4.84
Rot. Bonds6

About 8-chloro-7-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one

8-chloro-7-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one (PubChem CID 129195756) has the molecular formula C21H23ClF2N4O2S and a molecular weight of 468.96 g/mol. Its IUPAC name is 8-chloro-7-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one.

Molecular Properties

Compound Name8-chloro-7-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one
PubChem CID129195756
Molecular FormulaC21H23ClF2N4O2S
Molecular Weight468.96 g/mol
Exact Mass468.12
IUPAC Name8-chloro-7-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one
SMILESCC(C)Nc1nc(-c2cc(=O)c3ccc(OC[C@@H]4CC(F)(F)CN4C)c(Cl)c3[nH]2)cs1
InChIInChI=1S/C21H23ClF2N4O2S/c1-11(2)25-20-27-15(9-31-20)14-6-16(29)13-4-5-17(18(22)19(13)26-14)30-8-12-7-21(23,24)10-28(12)3/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,25,27)(H,26,29)/t12-/m0/s1
InChIKeyAJSBSTOZSQCHKK-LBPRGKRZSA-N
XLogP4.84
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
The IUPAC name of 8-chloro-7-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one (CID 129195756) is 8-chloro-7-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one.
What is the SMILES notation for 8-chloro-7-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
The canonical SMILES for 8-chloro-7-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one is CC(C)Nc1nc(-c2cc(=O)c3ccc(OC[C@@H]4CC(F)(F)CN4C)c(Cl)c3[nH]2)cs1.
What is the InChIKey of 8-chloro-7-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
The InChIKey is AJSBSTOZSQCHKK-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23ClF2N4O2S/c1-11(2)25-20-27-15(9-31-20)14-6-16(29)13-4-5-17(18(22)19(13)26-14)30-8-12-7-21(23,24)10-28(12)3/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,25,27)(H,26,29)/t12-/m0/s1.
What are the key properties of 8-chloro-7-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
8-chloro-7-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one has a molecular weight of 468.96 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one is sourced from PubChem (CID 129195756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).