N-(3-fluorophenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

C22H22FN5O — CID 162361954

IUPACN-(3-fluorophenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CC=C(c2ncnc3[nH]c4c(c23)CCCC4)CC1
InChIInChI=1S/C22H22FN5O/c23-15-4-3-5-16(12-15)26-22(29)28-10-8-14(9-11-28)20-19-17-6-1-2-7-18(17)27-21(19)25-13-24-20/h3-5,8,12-13H,1-2,6-7,9-11H2,(H,26,29)(H,24,25,27)
InChIKeyCRQMPLKPSNDETC-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.30
Rot. Bonds2

About N-(3-fluorophenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

N-(3-fluorophenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 162361954) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID162361954
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC NameN-(3-fluorophenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CC=C(c2ncnc3[nH]c4c(c23)CCCC4)CC1
InChIInChI=1S/C22H22FN5O/c23-15-4-3-5-16(12-15)26-22(29)28-10-8-14(9-11-28)20-19-17-6-1-2-7-18(17)27-21(19)25-13-24-20/h3-5,8,12-13H,1-2,6-7,9-11H2,(H,26,29)(H,24,25,27)
InChIKeyCRQMPLKPSNDETC-UHFFFAOYSA-N
XLogP4.30
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chlorophenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362059
N-(3-chlorophenyl)-4-(4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362069
N-(3-fluorophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162361969
4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3-pyridin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162361974
(3-bromoanilino)-[4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridin-1-yl]methanol
CID 162362160
4-(dimethylamino)-N-(3-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide
CID 127047270
4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(4-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362166
[3-[[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate
CID 162362037
4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-phenylmethoxyphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362039
N-[3-[3-[3-(dimethylamino)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362106
N-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 6469622
N-[3-[3-[3-(methanesulfonamido)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362135

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 162361954) is N-(3-fluorophenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is O=C(Nc1cccc(F)c1)N1CC=C(c2ncnc3[nH]c4c(c23)CCCC4)CC1.
What is the InChIKey of N-(3-fluorophenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is CRQMPLKPSNDETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c23-15-4-3-5-16(12-15)26-22(29)28-10-8-14(9-11-28)20-19-17-6-1-2-7-18(17)27-21(19)25-13-24-20/h3-5,8,12-13H,1-2,6-7,9-11H2,(H,26,29)(H,24,25,27).
What are the key properties of N-(3-fluorophenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
N-(3-fluorophenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 162361954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).