2-[(8S)-8-[(5-chloropyrimidin-2-yl)amino]-2-fluoro-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid

C17H15ClFN5O2 — CID 118385836

IUPAC2-[(8S)-8-[(5-chloropyrimidin-2-yl)amino]-2-fluoro-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3nc(F)ccc31)C[C@@H](Nc1ncc(Cl)cn1)CC2
InChIInChI=1S/C17H15ClFN5O2/c18-9-6-20-17(21-7-9)22-10-1-2-12-11(5-10)16-13(3-4-14(19)23-16)24(12)8-15(25)26/h3-4,6-7,10H,1-2,5,8H2,(H,25,26)(H,20,21,22)/t10-/m0/s1
InChIKeyPYJZJXZTJBBION-JTQLQIEISA-N
MW375.79 g/mol
LogP2.67
Rot. Bonds4

About 2-[(8S)-8-[(5-chloropyrimidin-2-yl)amino]-2-fluoro-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid

2-[(8S)-8-[(5-chloropyrimidin-2-yl)amino]-2-fluoro-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid (PubChem CID 118385836) has the molecular formula C17H15ClFN5O2 and a molecular weight of 375.79 g/mol. Its IUPAC name is 2-[(8S)-8-[(5-chloropyrimidin-2-yl)amino]-2-fluoro-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(8S)-8-[(5-chloropyrimidin-2-yl)amino]-2-fluoro-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid
PubChem CID118385836
Molecular FormulaC17H15ClFN5O2
Molecular Weight375.79 g/mol
Exact Mass375.09
IUPAC Name2-[(8S)-8-[(5-chloropyrimidin-2-yl)amino]-2-fluoro-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3nc(F)ccc31)C[C@@H](Nc1ncc(Cl)cn1)CC2
InChIInChI=1S/C17H15ClFN5O2/c18-9-6-20-17(21-7-9)22-10-1-2-12-11(5-10)16-13(3-4-14(19)23-16)24(12)8-15(25)26/h3-4,6-7,10H,1-2,5,8H2,(H,25,26)(H,20,21,22)/t10-/m0/s1
InChIKeyPYJZJXZTJBBION-JTQLQIEISA-N
XLogP2.67
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-6-fluoro-3-[(5-fluoropyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 53467578
2-[(8R)-8-[(5-chloropyrimidin-2-yl)-methylamino]-2-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid
CID 126482734
2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811984
2-[(3R)-3-benzamido-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812101
2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25024636
2-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25026228
2-[8-[(4-chlorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid
CID 46195153
2-[6-fluoro-3-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811952
2-[(3S)-7-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811397
2-[3-(3-methylbutanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811578
2-[6-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]acetic acid
CID 67997623
2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811814

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-8-[(5-chloropyrimidin-2-yl)amino]-2-fluoro-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[(8S)-8-[(5-chloropyrimidin-2-yl)amino]-2-fluoro-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid (CID 118385836) is 2-[(8S)-8-[(5-chloropyrimidin-2-yl)amino]-2-fluoro-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[(8S)-8-[(5-chloropyrimidin-2-yl)amino]-2-fluoro-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[(8S)-8-[(5-chloropyrimidin-2-yl)amino]-2-fluoro-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid is O=C(O)Cn1c2c(c3nc(F)ccc31)C[C@@H](Nc1ncc(Cl)cn1)CC2.
What is the InChIKey of 2-[(8S)-8-[(5-chloropyrimidin-2-yl)amino]-2-fluoro-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid?
The InChIKey is PYJZJXZTJBBION-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15ClFN5O2/c18-9-6-20-17(21-7-9)22-10-1-2-12-11(5-10)16-13(3-4-14(19)23-16)24(12)8-15(25)26/h3-4,6-7,10H,1-2,5,8H2,(H,25,26)(H,20,21,22)/t10-/m0/s1.
What are the key properties of 2-[(8S)-8-[(5-chloropyrimidin-2-yl)amino]-2-fluoro-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid?
2-[(8S)-8-[(5-chloropyrimidin-2-yl)amino]-2-fluoro-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid has a molecular weight of 375.79 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-8-[(5-chloropyrimidin-2-yl)amino]-2-fluoro-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid is sourced from PubChem (CID 118385836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).