1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C28H32ClFN6O2PS+ — CID 146225653

IUPAC1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(C2=N[P+](C)(O)N(c3scnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C
InChIInChI=1S/C28H32ClFN6O2PS/c1-7-23(37)34-13-18(5)35(14-17(34)4)27-20-12-21(29)25(19-10-8-9-11-22(19)30)32-26(20)36(39(6,38)33-27)28-24(16(2)3)31-15-40-28/h7-12,15-18,38H,1,13-14H2,2-6H3/q+1/t17-,18+,39?/m1/s1
InChIKeyYDMAYQZQWFLMAS-QHMIIXRFSA-N
MW602.10 g/mol
LogP6.51
Rot. Bonds4

About 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146225653) has the molecular formula C28H32ClFN6O2PS+ and a molecular weight of 602.10 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID146225653
Molecular FormulaC28H32ClFN6O2PS+
Molecular Weight602.10 g/mol
Exact Mass601.17
IUPAC Name1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(C2=N[P+](C)(O)N(c3scnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C
InChIInChI=1S/C28H32ClFN6O2PS/c1-7-23(37)34-13-18(5)35(14-17(34)4)27-20-12-21(29)25(19-10-8-9-11-22(19)30)32-26(20)36(39(6,38)33-27)28-24(16(2)3)31-15-40-28/h7-12,15-18,38H,1,13-14H2,2-6H3/q+1/t17-,18+,39?/m1/s1
InChIKeyYDMAYQZQWFLMAS-QHMIIXRFSA-N
XLogP6.51
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.10
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 146225653) is 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(C2=N[P+](C)(O)N(c3scnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is YDMAYQZQWFLMAS-QHMIIXRFSA-N. The full InChI is InChI=1S/C28H32ClFN6O2PS/c1-7-23(37)34-13-18(5)35(14-17(34)4)27-20-12-21(29)25(19-10-8-9-11-22(19)30)32-26(20)36(39(6,38)33-27)28-24(16(2)3)31-15-40-28/h7-12,15-18,38H,1,13-14H2,2-6H3/q+1/t17-,18+,39?/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 602.10 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-2-methyl-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146225653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).