N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide

C28H25F4N5O3 — CID 122503423

IUPACN-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)NC[C@@]3(C)N)C(F)(F)F)cc2cccnc12
InChIInChI=1S/C28H25F4N5O3/c1-26(33)13-35-24-19(26)12-21(37-23(24)15-5-7-18(29)8-6-15)27(39,28(30,31)32)14-36-25(38)17-10-16-4-3-9-34-22(16)20(11-17)40-2/h3-12,35,39H,13-14,33H2,1-2H3,(H,36,38)/t26-,27-/m1/s1
InChIKeyLCCIMNJBQQDORP-KAYWLYCHSA-N
MW555.53 g/mol
LogP4.22
Rot. Bonds6

About N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide

N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide (PubChem CID 122503423) has the molecular formula C28H25F4N5O3 and a molecular weight of 555.53 g/mol. Its IUPAC name is N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
PubChem CID122503423
Molecular FormulaC28H25F4N5O3
Molecular Weight555.53 g/mol
Exact Mass555.19
IUPAC NameN-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)NC[C@@]3(C)N)C(F)(F)F)cc2cccnc12
InChIInChI=1S/C28H25F4N5O3/c1-26(33)13-35-24-19(26)12-21(37-23(24)15-5-7-18(29)8-6-15)27(39,28(30,31)32)14-36-25(38)17-10-16-4-3-9-34-22(16)20(11-17)40-2/h3-12,35,39H,13-14,33H2,1-2H3,(H,36,38)/t26-,27-/m1/s1
InChIKeyLCCIMNJBQQDORP-KAYWLYCHSA-N
XLogP4.22
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.53
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?
The IUPAC name of N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide (CID 122503423) is N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide.
What is the SMILES notation for N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?
The canonical SMILES for N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide is COc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)NC[C@@]3(C)N)C(F)(F)F)cc2cccnc12.
What is the InChIKey of N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?
The InChIKey is LCCIMNJBQQDORP-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H25F4N5O3/c1-26(33)13-35-24-19(26)12-21(37-23(24)15-5-7-18(29)8-6-15)27(39,28(30,31)32)14-36-25(38)17-10-16-4-3-9-34-22(16)20(11-17)40-2/h3-12,35,39H,13-14,33H2,1-2H3,(H,36,38)/t26-,27-/m1/s1.
What are the key properties of N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?
N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide has a molecular weight of 555.53 g/mol, XLogP of 4.22, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 122503423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).