2-[cyclopropylmethyl-[3-[(7-fluoroisoquinolin-1-yl)amino]cyclobutyl]amino]acetic acid

C19H22FN3O2 — CID 122061484

IUPAC2-[cyclopropylmethyl-[3-[(7-fluoroisoquinolin-1-yl)amino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(Nc2nccc3ccc(F)cc23)C1
InChIInChI=1S/C19H22FN3O2/c20-14-4-3-13-5-6-21-19(17(13)7-14)22-15-8-16(9-15)23(11-18(24)25)10-12-1-2-12/h3-7,12,15-16H,1-2,8-11H2,(H,21,22)(H,24,25)
InChIKeyLPCSAOPSGGCARD-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.11
Rot. Bonds7

About 2-[cyclopropylmethyl-[3-[(7-fluoroisoquinolin-1-yl)amino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[(7-fluoroisoquinolin-1-yl)amino]cyclobutyl]amino]acetic acid (PubChem CID 122061484) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[(7-fluoroisoquinolin-1-yl)amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[(7-fluoroisoquinolin-1-yl)amino]cyclobutyl]amino]acetic acid
PubChem CID122061484
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name2-[cyclopropylmethyl-[3-[(7-fluoroisoquinolin-1-yl)amino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(Nc2nccc3ccc(F)cc23)C1
InChIInChI=1S/C19H22FN3O2/c20-14-4-3-13-5-6-21-19(17(13)7-14)22-15-8-16(9-15)23(11-18(24)25)10-12-1-2-12/h3-7,12,15-16H,1-2,8-11H2,(H,21,22)(H,24,25)
InChIKeyLPCSAOPSGGCARD-UHFFFAOYSA-N
XLogP3.11
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[cyclopropylmethyl-[3-[(7-fluoroisoquinolin-1-yl)amino]cyclobutyl]amino]acetic acid with MolForge

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Related Compounds

2-[cyclopropylmethyl-[3-[(2-cyclopropylpyrimidin-4-yl)amino]cyclobutyl]amino]acetic acid
CID 122061395
2-[cyclopropylmethyl-[3-[(3-methylquinoxalin-2-yl)amino]cyclobutyl]amino]acetic acid
CID 122061370
2-[cyclopropylmethyl-[3-[(2,5-difluorophenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071751
2-[[3-[(5-bromo-3-chloro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061517
2-[cyclopropylmethyl-[3-[(6-nitro-3-pyridinyl)amino]cyclobutyl]amino]acetic acid
CID 122061151
2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061191
2-[cyclopropylmethyl-[3-(quinoxalin-2-ylamino)cyclobutyl]amino]acetic acid
CID 122061367
2-[ethyl-[3-(furo[3,2-c]pyridin-4-ylamino)cyclobutyl]amino]acetic acid
CID 122061885
2-[[3-[(2-chloro-4-fluorophenyl)sulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122071775
2-[cyclopropylmethyl-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]cyclobutyl]amino]acetic acid
CID 122061350
2-[[3-[(3-chloro-5-cyano-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061417
2-[cyclopropylmethyl-[3-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]cyclobutyl]amino]acetic acid
CID 122061530

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[(7-fluoroisoquinolin-1-yl)amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[(7-fluoroisoquinolin-1-yl)amino]cyclobutyl]amino]acetic acid (CID 122061484) is 2-[cyclopropylmethyl-[3-[(7-fluoroisoquinolin-1-yl)amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[(7-fluoroisoquinolin-1-yl)amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[(7-fluoroisoquinolin-1-yl)amino]cyclobutyl]amino]acetic acid is O=C(O)CN(CC1CC1)C1CC(Nc2nccc3ccc(F)cc23)C1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[(7-fluoroisoquinolin-1-yl)amino]cyclobutyl]amino]acetic acid?
The InChIKey is LPCSAOPSGGCARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2/c20-14-4-3-13-5-6-21-19(17(13)7-14)22-15-8-16(9-15)23(11-18(24)25)10-12-1-2-12/h3-7,12,15-16H,1-2,8-11H2,(H,21,22)(H,24,25).
What are the key properties of 2-[cyclopropylmethyl-[3-[(7-fluoroisoquinolin-1-yl)amino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[(7-fluoroisoquinolin-1-yl)amino]cyclobutyl]amino]acetic acid has a molecular weight of 343.40 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[(7-fluoroisoquinolin-1-yl)amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122061484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).