(6S)-4-(2,3-dihydroindol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C27H24F3N5O — CID 118062038

IUPAC(6S)-4-(2,3-dihydroindol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CCc2[nH]c3ncnc(N4CCc5ccccc54)c3c2C1
InChIInChI=1S/C27H24F3N5O/c28-27(29,30)19-6-3-4-16(12-19)14-31-26(36)18-8-9-21-20(13-18)23-24(34-21)32-15-33-25(23)35-11-10-17-5-1-2-7-22(17)35/h1-7,12,15,18H,8-11,13-14H2,(H,31,36)(H,32,33,34)/t18-/m0/s1
InChIKeyMWPPJDBSZNAKJH-SFHVURJKSA-N
MW491.52 g/mol
LogP5.09
Rot. Bonds4

About (6S)-4-(2,3-dihydroindol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

(6S)-4-(2,3-dihydroindol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118062038) has the molecular formula C27H24F3N5O and a molecular weight of 491.52 g/mol. Its IUPAC name is (6S)-4-(2,3-dihydroindol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name(6S)-4-(2,3-dihydroindol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID118062038
Molecular FormulaC27H24F3N5O
Molecular Weight491.52 g/mol
Exact Mass491.19
IUPAC Name(6S)-4-(2,3-dihydroindol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CCc2[nH]c3ncnc(N4CCc5ccccc54)c3c2C1
InChIInChI=1S/C27H24F3N5O/c28-27(29,30)19-6-3-4-16(12-19)14-31-26(36)18-8-9-21-20(13-18)23-24(34-21)32-15-33-25(23)35-11-10-17-5-1-2-7-22(17)35/h1-7,12,15,18H,8-11,13-14H2,(H,31,36)(H,32,33,34)/t18-/m0/s1
InChIKeyMWPPJDBSZNAKJH-SFHVURJKSA-N
XLogP5.09
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.52
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-4-(2,3-dihydroindol-1-yl)-N-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062004
(6S)-4-(2,3-dihydroindol-1-yl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062561
4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90014660
1-[4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 161013459
(6S)-N-benzyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062117
4-benzoyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide
CID 42062876
1-(6-chloropyridazin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 35440215
1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 101041721
N-benzyl-4-[(6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118987693
9-amino-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983719
4-amino-N-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 56666872
(4aS,5S)-N-benzyl-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 99732433

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(2,3-dihydroindol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of (6S)-4-(2,3-dihydroindol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118062038) is (6S)-4-(2,3-dihydroindol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for (6S)-4-(2,3-dihydroindol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for (6S)-4-(2,3-dihydroindol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CCc2[nH]c3ncnc(N4CCc5ccccc54)c3c2C1.
What is the InChIKey of (6S)-4-(2,3-dihydroindol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is MWPPJDBSZNAKJH-SFHVURJKSA-N. The full InChI is InChI=1S/C27H24F3N5O/c28-27(29,30)19-6-3-4-16(12-19)14-31-26(36)18-8-9-21-20(13-18)23-24(34-21)32-15-33-25(23)35-11-10-17-5-1-2-7-22(17)35/h1-7,12,15,18H,8-11,13-14H2,(H,31,36)(H,32,33,34)/t18-/m0/s1.
What are the key properties of (6S)-4-(2,3-dihydroindol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
(6S)-4-(2,3-dihydroindol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 491.52 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(2,3-dihydroindol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118062038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).