1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[7-fluoro-5-[2-[5-(2-methoxy-4-pyridinyl)-4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-2-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea

C43H46ClFN12O5S2 — CID 138532657

IUPAC1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[7-fluoro-5-[2-[5-(2-methoxy-4-pyridinyl)-4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-2-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
SMILES[H]N=S(=O)(NC(=O)Nc1c(-c2ccnc(OC)c2)ccc2c1CC(c1cc(-c3cc(F)c4c(c3NC(=O)NS(=O)(=N[H])c3nn(C(C)C)cc3Cl)CCC4)ccn1)C2)c1ccn(C(C)C)n1
InChIInChI=1S/C43H46ClFN12O5S2/c1-23(2)56-16-13-38(52-56)63(46,60)54-42(58)50-39-29(27-12-15-49-37(20-27)62-5)10-9-25-17-28(18-32(25)39)36-19-26(11-14-48-36)33-21-35(45)30-7-6-8-31(30)40(33)51-43(59)55-64(47,61)41-34(44)22-57(53-41)24(3)4/h9-16,19-24,28H,6-8,17-18H2,1-5H3,(H3,46,50,54,58,60)(H3,47,51,55,59,61)
InChIKeyNVGYRPQFASYWNX-UHFFFAOYSA-N
MW929.50 g/mol
LogP8.82
Rot. Bonds12

About 1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[7-fluoro-5-[2-[5-(2-methoxy-4-pyridinyl)-4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-2-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea

1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[7-fluoro-5-[2-[5-(2-methoxy-4-pyridinyl)-4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-2-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 138532657) has the molecular formula C43H46ClFN12O5S2 and a molecular weight of 929.50 g/mol. Its IUPAC name is 1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[7-fluoro-5-[2-[5-(2-methoxy-4-pyridinyl)-4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-2-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

Compound Name1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[7-fluoro-5-[2-[5-(2-methoxy-4-pyridinyl)-4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-2-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
PubChem CID138532657
Molecular FormulaC43H46ClFN12O5S2
Molecular Weight929.50 g/mol
Exact Mass928.28
IUPAC Name1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[7-fluoro-5-[2-[5-(2-methoxy-4-pyridinyl)-4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-2-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
SMILES[H]N=S(=O)(NC(=O)Nc1c(-c2ccnc(OC)c2)ccc2c1CC(c1cc(-c3cc(F)c4c(c3NC(=O)NS(=O)(=N[H])c3nn(C(C)C)cc3Cl)CCC4)ccn1)C2)c1ccn(C(C)C)n1
InChIInChI=1S/C43H46ClFN12O5S2/c1-23(2)56-16-13-38(52-56)63(46,60)54-42(58)50-39-29(27-12-15-49-37(20-27)62-5)10-9-25-17-28(18-32(25)39)36-19-26(11-14-48-36)33-21-35(45)30-7-6-8-31(30)40(33)51-43(59)55-64(47,61)41-34(44)22-57(53-41)24(3)4/h9-16,19-24,28H,6-8,17-18H2,1-5H3,(H3,46,50,54,58,60)(H3,47,51,55,59,61)
InChIKeyNVGYRPQFASYWNX-UHFFFAOYSA-N
XLogP8.82
TPSA234.75 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500929.50
LogP ≤ 58.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[7-fluoro-5-[2-[5-(2-methoxy-4-pyridinyl)-4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-2-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[7-fluoro-5-[2-[5-(2-methoxy-4-pyridinyl)-4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-2-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
The IUPAC name of 1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[7-fluoro-5-[2-[5-(2-methoxy-4-pyridinyl)-4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-2-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea (CID 138532657) is 1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[7-fluoro-5-[2-[5-(2-methoxy-4-pyridinyl)-4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-2-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea.
What is the SMILES notation for 1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[7-fluoro-5-[2-[5-(2-methoxy-4-pyridinyl)-4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-2-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
The canonical SMILES for 1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[7-fluoro-5-[2-[5-(2-methoxy-4-pyridinyl)-4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-2-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea is [H]N=S(=O)(NC(=O)Nc1c(-c2ccnc(OC)c2)ccc2c1CC(c1cc(-c3cc(F)c4c(c3NC(=O)NS(=O)(=N[H])c3nn(C(C)C)cc3Cl)CCC4)ccn1)C2)c1ccn(C(C)C)n1.
What is the InChIKey of 1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[7-fluoro-5-[2-[5-(2-methoxy-4-pyridinyl)-4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-2-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
The InChIKey is NVGYRPQFASYWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46ClFN12O5S2/c1-23(2)56-16-13-38(52-56)63(46,60)54-42(58)50-39-29(27-12-15-49-37(20-27)62-5)10-9-25-17-28(18-32(25)39)36-19-26(11-14-48-36)33-21-35(45)30-7-6-8-31(30)40(33)51-43(59)55-64(47,61)41-34(44)22-57(53-41)24(3)4/h9-16,19-24,28H,6-8,17-18H2,1-5H3,(H3,46,50,54,58,60)(H3,47,51,55,59,61).
What are the key properties of 1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[7-fluoro-5-[2-[5-(2-methoxy-4-pyridinyl)-4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-2-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[7-fluoro-5-[2-[5-(2-methoxy-4-pyridinyl)-4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-2-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea has a molecular weight of 929.50 g/mol, XLogP of 8.82, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[7-fluoro-5-[2-[5-(2-methoxy-4-pyridinyl)-4-[[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]carbamoylamino]-2,3-dihydro-1H-inden-2-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea is sourced from PubChem (CID 138532657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).