N-[7-[2-[(1S,3S,4R)-2,3-dihydroxy-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-yl]-2,2,2-trifluoroacetamide

C25H24F3N5O4 — CID 126637382

IUPACN-[7-[2-[(1S,3S,4R)-2,3-dihydroxy-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-yl]-2,2,2-trifluoroacetamide
SMILESCOc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NC(=O)C(F)(F)F)nc3c2)C(O)[C@H]1O
InChIInChI=1S/C25H24F3N5O4/c1-37-23-16-8-9-33(22(16)29-12-30-23)18-11-15(20(34)21(18)35)5-3-13-2-4-14-6-7-19(31-17(14)10-13)32-24(36)25(26,27)28/h2,4,6-10,12,15,18,20-21,34-35H,3,5,11H2,1H3,(H,31,32,36)/t15-,18+,20?,21-/m0/s1
InChIKeyUQWKVQQMXMFGJC-BURFLANTSA-N
MW515.49 g/mol
LogP3.40
Rot. Bonds6

About N-[7-[2-[(1S,3S,4R)-2,3-dihydroxy-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-yl]-2,2,2-trifluoroacetamide

N-[7-[2-[(1S,3S,4R)-2,3-dihydroxy-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 126637382) has the molecular formula C25H24F3N5O4 and a molecular weight of 515.49 g/mol. Its IUPAC name is N-[7-[2-[(1S,3S,4R)-2,3-dihydroxy-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[7-[2-[(1S,3S,4R)-2,3-dihydroxy-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-yl]-2,2,2-trifluoroacetamide
PubChem CID126637382
Molecular FormulaC25H24F3N5O4
Molecular Weight515.49 g/mol
Exact Mass515.18
IUPAC NameN-[7-[2-[(1S,3S,4R)-2,3-dihydroxy-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-yl]-2,2,2-trifluoroacetamide
SMILESCOc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NC(=O)C(F)(F)F)nc3c2)C(O)[C@H]1O
InChIInChI=1S/C25H24F3N5O4/c1-37-23-16-8-9-33(22(16)29-12-30-23)18-11-15(20(34)21(18)35)5-3-13-2-4-14-6-7-19(31-17(14)10-13)32-24(36)25(26,27)28/h2,4,6-10,12,15,18,20-21,34-35H,3,5,11H2,1H3,(H,31,32,36)/t15-,18+,20?,21-/m0/s1
InChIKeyUQWKVQQMXMFGJC-BURFLANTSA-N
XLogP3.40
TPSA122.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.49
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[7-[2-[(1S,3S,4R)-2,3-dihydroxy-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-yl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-[2-[(1S,3S,4R)-2,3-dihydroxy-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[7-[2-[(1S,3S,4R)-2,3-dihydroxy-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-yl]-2,2,2-trifluoroacetamide (CID 126637382) is N-[7-[2-[(1S,3S,4R)-2,3-dihydroxy-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[7-[2-[(1S,3S,4R)-2,3-dihydroxy-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[7-[2-[(1S,3S,4R)-2,3-dihydroxy-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-yl]-2,2,2-trifluoroacetamide is COc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NC(=O)C(F)(F)F)nc3c2)C(O)[C@H]1O.
What is the InChIKey of N-[7-[2-[(1S,3S,4R)-2,3-dihydroxy-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is UQWKVQQMXMFGJC-BURFLANTSA-N. The full InChI is InChI=1S/C25H24F3N5O4/c1-37-23-16-8-9-33(22(16)29-12-30-23)18-11-15(20(34)21(18)35)5-3-13-2-4-14-6-7-19(31-17(14)10-13)32-24(36)25(26,27)28/h2,4,6-10,12,15,18,20-21,34-35H,3,5,11H2,1H3,(H,31,32,36)/t15-,18+,20?,21-/m0/s1.
What are the key properties of N-[7-[2-[(1S,3S,4R)-2,3-dihydroxy-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-yl]-2,2,2-trifluoroacetamide?
N-[7-[2-[(1S,3S,4R)-2,3-dihydroxy-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 515.49 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-[(1S,3S,4R)-2,3-dihydroxy-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 126637382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).