2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C22H29F2N5O2 — CID 146483390

IUPAC2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)C(CCCCCCCc1ccc2c(n1)NCCC2)Nc1cc(C(F)F)ncn1
InChIInChI=1S/C22H29F2N5O2/c23-20(24)18-13-19(27-14-26-18)29-17(22(30)31)9-5-3-1-2-4-8-16-11-10-15-7-6-12-25-21(15)28-16/h10-11,13-14,17,20H,1-9,12H2,(H,25,28)(H,30,31)(H,26,27,29)
InChIKeyKTFYOYRIUJWAFM-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.62
Rot. Bonds12

About 2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 146483390) has the molecular formula C22H29F2N5O2 and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID146483390
Molecular FormulaC22H29F2N5O2
Molecular Weight433.50 g/mol
Exact Mass433.23
IUPAC Name2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)C(CCCCCCCc1ccc2c(n1)NCCC2)Nc1cc(C(F)F)ncn1
InChIInChI=1S/C22H29F2N5O2/c23-20(24)18-13-19(27-14-26-18)29-17(22(30)31)9-5-3-1-2-4-8-16-11-10-15-7-6-12-25-21(15)28-16/h10-11,13-14,17,20H,1-9,12H2,(H,25,28)(H,30,31)(H,26,27,29)
InChIKeyKTFYOYRIUJWAFM-UHFFFAOYSA-N
XLogP4.62
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid
CID 139463337
(2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid
CID 139464320
2-(diethylcarbamoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483447
(2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463996
(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483602
(2S)-2-[[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483588
(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid
CID 139463469
(2S)-4-[2-methylsulfonylethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid
CID 139463488
(2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139464211
2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139468028
(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid
CID 139463598
2-[(2-phenylcyclohexene-1-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483404

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of 2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 146483390) is 2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for 2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for 2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is O=C(O)C(CCCCCCCc1ccc2c(n1)NCCC2)Nc1cc(C(F)F)ncn1.
What is the InChIKey of 2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is KTFYOYRIUJWAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N5O2/c23-20(24)18-13-19(27-14-26-18)29-17(22(30)31)9-5-3-1-2-4-8-16-11-10-15-7-6-12-25-21(15)28-16/h10-11,13-14,17,20H,1-9,12H2,(H,25,28)(H,30,31)(H,26,27,29).
What are the key properties of 2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 433.50 g/mol, XLogP of 4.62, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 146483390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).