1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-isoquinolin-5-yl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;molecular hydrogen

C38H37F2N9O3 — CID 177171416

IUPAC1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-isoquinolin-5-yl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;molecular hydrogen
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc3c(-c4cccc5cnccc45)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1.[H][H]
InChIInChI=1S/C38H35F2N9O3.H2/c1-52-33-18-26(39)22-42-37(33)46-14-16-47(17-15-46)38(51)32-20-31-30(28-6-2-4-24-21-41-9-7-27(24)28)19-29(35(40)36(31)44-32)25-5-3-11-48(23-25)34(50)8-12-49-13-10-43-45-49;/h2,4-7,9-10,13,18-22,44H,3,8,11-12,14-17,23H2,1H3;1H
InChIKeyPLETUFMRHIIWFR-UHFFFAOYSA-N
MW705.77 g/mol
LogP5.57
Rot. Bonds8

About 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-isoquinolin-5-yl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;molecular hydrogen

1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-isoquinolin-5-yl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;molecular hydrogen (PubChem CID 177171416) has the molecular formula C38H37F2N9O3 and a molecular weight of 705.77 g/mol. Its IUPAC name is 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-isoquinolin-5-yl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;molecular hydrogen.

Molecular Properties

Compound Name1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-isoquinolin-5-yl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;molecular hydrogen
PubChem CID177171416
Molecular FormulaC38H37F2N9O3
Molecular Weight705.77 g/mol
Exact Mass705.30
IUPAC Name1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-isoquinolin-5-yl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;molecular hydrogen
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc3c(-c4cccc5cnccc45)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1.[H][H]
InChIInChI=1S/C38H35F2N9O3.H2/c1-52-33-18-26(39)22-42-37(33)46-14-16-47(17-15-46)38(51)32-20-31-30(28-6-2-4-24-21-41-9-7-27(24)28)19-29(35(40)36(31)44-32)25-5-3-11-48(23-25)34(50)8-12-49-13-10-43-45-49;/h2,4-7,9-10,13,18-22,44H,3,8,11-12,14-17,23H2,1H3;1H
InChIKeyPLETUFMRHIIWFR-UHFFFAOYSA-N
XLogP5.57
TPSA125.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.77
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-isoquinolin-5-yl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-isoquinolin-5-yl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;molecular hydrogen?
The IUPAC name of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-isoquinolin-5-yl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;molecular hydrogen (CID 177171416) is 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-isoquinolin-5-yl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;molecular hydrogen.
What is the SMILES notation for 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-isoquinolin-5-yl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;molecular hydrogen?
The canonical SMILES for 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-isoquinolin-5-yl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;molecular hydrogen is COc1cc(F)cnc1N1CCN(C(=O)c2cc3c(-c4cccc5cnccc45)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1.[H][H].
What is the InChIKey of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-isoquinolin-5-yl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;molecular hydrogen?
The InChIKey is PLETUFMRHIIWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F2N9O3.H2/c1-52-33-18-26(39)22-42-37(33)46-14-16-47(17-15-46)38(51)32-20-31-30(28-6-2-4-24-21-41-9-7-27(24)28)19-29(35(40)36(31)44-32)25-5-3-11-48(23-25)34(50)8-12-49-13-10-43-45-49;/h2,4-7,9-10,13,18-22,44H,3,8,11-12,14-17,23H2,1H3;1H.
What are the key properties of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-isoquinolin-5-yl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;molecular hydrogen?
1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-isoquinolin-5-yl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;molecular hydrogen has a molecular weight of 705.77 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-isoquinolin-5-yl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;molecular hydrogen is sourced from PubChem (CID 177171416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).