1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one

C29H30ClF4N7O3 — CID 169488820

IUPAC1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2c3nc(OC[C@@H]4C[C@@H](F)CN4C)nc4cc(-c5nc(N)cc(C)c5C(F)(F)F)c(Cl)c(c34)OC[C@@H]2C1
InChIInChI=1S/C29H30ClF4N7O3/c1-4-21(42)40-5-6-41-17(11-40)13-43-26-22-19(36-28(38-27(22)41)44-12-16-8-15(31)10-39(16)3)9-18(24(26)30)25-23(29(32,33)34)14(2)7-20(35)37-25/h4,7,9,15-17H,1,5-6,8,10-13H2,2-3H3,(H2,35,37)/t15-,16+,17+/m1/s1
InChIKeyPZUIHLNTKXTHSI-IKGGRYGDSA-N
MW636.05 g/mol
LogP4.27
Rot. Bonds5

About 1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one

1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one (PubChem CID 169488820) has the molecular formula C29H30ClF4N7O3 and a molecular weight of 636.05 g/mol. Its IUPAC name is 1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
PubChem CID169488820
Molecular FormulaC29H30ClF4N7O3
Molecular Weight636.05 g/mol
Exact Mass635.20
IUPAC Name1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2c3nc(OC[C@@H]4C[C@@H](F)CN4C)nc4cc(-c5nc(N)cc(C)c5C(F)(F)F)c(Cl)c(c34)OC[C@@H]2C1
InChIInChI=1S/C29H30ClF4N7O3/c1-4-21(42)40-5-6-41-17(11-40)13-43-26-22-19(36-28(38-27(22)41)44-12-16-8-15(31)10-39(16)3)9-18(24(26)30)25-23(29(32,33)34)14(2)7-20(35)37-25/h4,7,9,15-17H,1,5-6,8,10-13H2,2-3H3,(H2,35,37)/t15-,16+,17+/m1/s1
InChIKeyPZUIHLNTKXTHSI-IKGGRYGDSA-N
XLogP4.27
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.05
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one 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

CID 142468965
CID 142468965
CID 142468970
CID 142468970
CID 142468998
CID 142468998
CID 142469055
CID 142469055
CID 142469058
CID 142469058
CID 146250737
CID 146250737
CID 146250926
CID 146250926
CID 146461338
CID 146461338
CID 146625201
CID 146625201
CID 172439018
CID 172439018
CID 172441743
CID 172441743
CID 172442144
CID 172442144

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one (CID 169488820) is 1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one is C=CC(=O)N1CCN2c3nc(OC[C@@H]4C[C@@H](F)CN4C)nc4cc(-c5nc(N)cc(C)c5C(F)(F)F)c(Cl)c(c34)OC[C@@H]2C1.
What is the InChIKey of 1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one?
The InChIKey is PZUIHLNTKXTHSI-IKGGRYGDSA-N. The full InChI is InChI=1S/C29H30ClF4N7O3/c1-4-21(42)40-5-6-41-17(11-40)13-43-26-22-19(36-28(38-27(22)41)44-12-16-8-15(31)10-39(16)3)9-18(24(26)30)25-23(29(32,33)34)14(2)7-20(35)37-25/h4,7,9,15-17H,1,5-6,8,10-13H2,2-3H3,(H2,35,37)/t15-,16+,17+/m1/s1.
What are the key properties of 1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one?
1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one has a molecular weight of 636.05 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-11-chloro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169488820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).