[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[(3S)-3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone

C27H26FN5O — CID 175329938

IUPAC[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[(3S)-3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone
SMILESCN(Cc1ccccn1)[C@H]1CCN(C(=O)c2cc(Cc3nncc4ccccc34)ccc2F)C1
InChIInChI=1S/C27H26FN5O/c1-32(17-21-7-4-5-12-29-21)22-11-13-33(18-22)27(34)24-14-19(9-10-25(24)28)15-26-23-8-3-2-6-20(23)16-30-31-26/h2-10,12,14,16,22H,11,13,15,17-18H2,1H3/t22-/m0/s1
InChIKeyDPLLJUMDEDKBCR-QFIPXVFZSA-N
MW455.54 g/mol
LogP4.10
Rot. Bonds6

About [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[(3S)-3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone

[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[(3S)-3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone (PubChem CID 175329938) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[(3S)-3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[(3S)-3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone
PubChem CID175329938
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC Name[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[(3S)-3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone
SMILESCN(Cc1ccccn1)[C@H]1CCN(C(=O)c2cc(Cc3nncc4ccccc34)ccc2F)C1
InChIInChI=1S/C27H26FN5O/c1-32(17-21-7-4-5-12-29-21)22-11-13-33(18-22)27(34)24-14-19(9-10-25(24)28)15-26-23-8-3-2-6-20(23)16-30-31-26/h2-10,12,14,16,22H,11,13,15,17-18H2,1H3/t22-/m0/s1
InChIKeyDPLLJUMDEDKBCR-QFIPXVFZSA-N
XLogP4.10
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-[methyl(pyridin-2-ylmethyl)amino]azetidin-1-yl]methanone
CID 163894657
[3-(cyclopropylamino)pyrrolidin-1-yl]-[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]methanone
CID 174969699
[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone
CID 174800688
4-[[4-fluoro-3-[(3R)-3-[methyl(2-pyridin-2-ylethyl)amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 122441444
[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(1-hydroxypropan-2-ylamino)azetidin-1-yl]methanone
CID 175835453
[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(pyridin-4-ylmethylamino)azetidin-1-yl]methanone
CID 174969691
[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-[[1-(trifluoromethyl)cyclobutyl]amino]azetidin-1-yl]methanone
CID 163575590
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647426
1-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethanone
CID 83290596
1-[(3R)-3-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]prop-2-en-1-one
CID 166764311
(5-chloro-2-fluorophenyl)-(4-phthalazin-1-ylpiperazin-1-yl)methanone
CID 78899109
(5-chlorofuran-2-yl)-[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]methanone
CID 129473994

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[(3S)-3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone?
The IUPAC name of [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[(3S)-3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone (CID 175329938) is [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[(3S)-3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[(3S)-3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[(3S)-3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone is CN(Cc1ccccn1)[C@H]1CCN(C(=O)c2cc(Cc3nncc4ccccc34)ccc2F)C1.
What is the InChIKey of [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[(3S)-3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone?
The InChIKey is DPLLJUMDEDKBCR-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26FN5O/c1-32(17-21-7-4-5-12-29-21)22-11-13-33(18-22)27(34)24-14-19(9-10-25(24)28)15-26-23-8-3-2-6-20(23)16-30-31-26/h2-10,12,14,16,22H,11,13,15,17-18H2,1H3/t22-/m0/s1.
What are the key properties of [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[(3S)-3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone?
[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[(3S)-3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone has a molecular weight of 455.54 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[(3S)-3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175329938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).