CID 170771504

C33H31ClCmF3N6O2S- — CID 170771504

IUPAC—
SMILESN#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OCC67CCCN6C[C@H](F)C7)nc5c3F)N3CCC[CH-]CC3CCO4)c12.[Cm]
InChIInChI=1S/C33H31ClF3N6O2S.Cm/c34-25-23(19-6-7-21(36)29-22(19)20(14-38)30(39)46-29)26(37)27-24-28(25)44-12-8-18-5-2-1-3-11-43(18)31(24)41-32(40-27)45-16-33-9-4-10-42(33)15-17(35)13-33;/h2,6-7,17-18H,1,3-5,8-13,15-16,39H2;/q-1;/t17-,18?,33?;/m1./s1
InChIKeyWSXLAYSMLYKCHD-ALPSPROYSA-N
MW915.16 g/mol
LogP7.20
Rot. Bonds4

About CID 170771504

CID 170771504 (PubChem CID 170771504) has the molecular formula C33H31ClCmF3N6O2S- and a molecular weight of 915.16 g/mol.

Molecular Properties

Compound NameCID 170771504
PubChem CID170771504
Molecular FormulaC33H31ClCmF3N6O2S-
Molecular Weight915.16 g/mol
Exact Mass910.25
IUPAC Name—
SMILESN#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OCC67CCCN6C[C@H](F)C7)nc5c3F)N3CCC[CH-]CC3CCO4)c12.[Cm]
InChIInChI=1S/C33H31ClF3N6O2S.Cm/c34-25-23(19-6-7-21(36)29-22(19)20(14-38)30(39)46-29)26(37)27-24-28(25)44-12-8-18-5-2-1-3-11-43(18)31(24)41-32(40-27)45-16-33-9-4-10-42(33)15-17(35)13-33;/h2,6-7,17-18H,1,3-5,8-13,15-16,39H2;/q-1;/t17-,18?,33?;/m1./s1
InChIKeyWSXLAYSMLYKCHD-ALPSPROYSA-N
XLogP7.20
TPSA100.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.16
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze CID 170771504 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-[(7R)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170771857
2-amino-4-[4-amino-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 171756288
2-amino-4-[12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170771562
2-amino-4-[8-chloro-13-cyclohexyl-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 169181424
2-amino-4-[13-chloro-6-(difluoromethyl)-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 175614740
2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(hydroxymethyl)-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 175614631
2-amino-4-[12-chloro-5-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 175614581
13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4-carbonitrile
CID 170772174
2-amino-4-[13-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxo-11-oxa-2,5,17,19-tetrazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170771468
2-amino-4-[11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 171756319
2-amino-4-[11-chloro-5-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 175614539
2-amino-4-[13-chloro-7-(cyanomethyl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,11-dioxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170771881

Frequently Asked Questions

What is the IUPAC name of CID 170771504?
The IUPAC name of CID 170771504 (CID 170771504) is not available.
What is the SMILES notation for CID 170771504?
The canonical SMILES for CID 170771504 is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OCC67CCCN6C[C@H](F)C7)nc5c3F)N3CCC[CH-]CC3CCO4)c12.[Cm].
What is the InChIKey of CID 170771504?
The InChIKey is WSXLAYSMLYKCHD-ALPSPROYSA-N. The full InChI is InChI=1S/C33H31ClF3N6O2S.Cm/c34-25-23(19-6-7-21(36)29-22(19)20(14-38)30(39)46-29)26(37)27-24-28(25)44-12-8-18-5-2-1-3-11-43(18)31(24)41-32(40-27)45-16-33-9-4-10-42(33)15-17(35)13-33;/h2,6-7,17-18H,1,3-5,8-13,15-16,39H2;/q-1;/t17-,18?,33?;/m1./s1.
What are the key properties of CID 170771504?
CID 170771504 has a molecular weight of 915.16 g/mol, XLogP of 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170771504 is sourced from PubChem (CID 170771504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).