[(1S,2R,3S,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3-methyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate

C32H38FN5O4 — CID 155623410

IUPAC[(1S,2R,3S,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3-methyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1[C@H](n2ccc3c(N)ncc(F)c32)C[C@](C)(CCc2ccc3nc(N)ccc3c2)[C@H]1OC(=O)C(C)C
InChIInChI=1S/C32H38FN5O4/c1-17(2)30(39)41-27-24(38-13-11-21-26(38)22(33)16-36-29(21)35)15-32(5,28(27)42-31(40)18(3)4)12-10-19-6-8-23-20(14-19)7-9-25(34)37-23/h6-9,11,13-14,16-18,24,27-28H,10,12,15H2,1-5H3,(H2,34,37)(H2,35,36)/t24-,27+,28+,32+/m1/s1
InChIKeyPNNUCMZEVWPWNT-JUAMTCFWSA-N
MW575.69 g/mol
LogP5.61
Rot. Bonds8

About [(1S,2R,3S,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3-methyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate

[(1S,2R,3S,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3-methyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate (PubChem CID 155623410) has the molecular formula C32H38FN5O4 and a molecular weight of 575.69 g/mol. Its IUPAC name is [(1S,2R,3S,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3-methyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,2R,3S,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3-methyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate
PubChem CID155623410
Molecular FormulaC32H38FN5O4
Molecular Weight575.69 g/mol
Exact Mass575.29
IUPAC Name[(1S,2R,3S,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3-methyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1[C@H](n2ccc3c(N)ncc(F)c32)C[C@](C)(CCc2ccc3nc(N)ccc3c2)[C@H]1OC(=O)C(C)C
InChIInChI=1S/C32H38FN5O4/c1-17(2)30(39)41-27-24(38-13-11-21-26(38)22(33)16-36-29(21)35)15-32(5,28(27)42-31(40)18(3)4)12-10-19-6-8-23-20(14-19)7-9-25(34)37-23/h6-9,11,13-14,16-18,24,27-28H,10,12,15H2,1-5H3,(H2,34,37)(H2,35,36)/t24-,27+,28+,32+/m1/s1
InChIKeyPNNUCMZEVWPWNT-JUAMTCFWSA-N
XLogP5.61
TPSA135.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(1S,2R,3S,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3-methyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3-methyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate?
The IUPAC name of [(1S,2R,3S,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3-methyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate (CID 155623410) is [(1S,2R,3S,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3-methyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate.
What is the SMILES notation for [(1S,2R,3S,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3-methyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate?
The canonical SMILES for [(1S,2R,3S,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3-methyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1[C@H](n2ccc3c(N)ncc(F)c32)C[C@](C)(CCc2ccc3nc(N)ccc3c2)[C@H]1OC(=O)C(C)C.
What is the InChIKey of [(1S,2R,3S,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3-methyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate?
The InChIKey is PNNUCMZEVWPWNT-JUAMTCFWSA-N. The full InChI is InChI=1S/C32H38FN5O4/c1-17(2)30(39)41-27-24(38-13-11-21-26(38)22(33)16-36-29(21)35)15-32(5,28(27)42-31(40)18(3)4)12-10-19-6-8-23-20(14-19)7-9-25(34)37-23/h6-9,11,13-14,16-18,24,27-28H,10,12,15H2,1-5H3,(H2,34,37)(H2,35,36)/t24-,27+,28+,32+/m1/s1.
What are the key properties of [(1S,2R,3S,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3-methyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate?
[(1S,2R,3S,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3-methyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate has a molecular weight of 575.69 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5R)-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3-methyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate is sourced from PubChem (CID 155623410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).