1-[4-[[8-[4-[[4-fluoro-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol

C49H57FN14O3 — CID 90877281

IUPAC1-[4-[[8-[4-[[4-fluoro-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1cc(Nc2nc3c(-c4ccc(CN5CCC(F)C(c6ccc(-c7ccc(CN8CCOCC8)cc7)c7nc(Nc8cnn(CC(C)(C)O)c8)nn67)C5)cc4)cccn3n2)cn1
InChIInChI=1S/C49H57FN14O3/c1-48(2,65)31-61-28-37(24-51-61)53-46-55-44-39(6-5-18-63(44)57-46)35-11-9-34(10-12-35)27-60-19-17-42(50)41(30-60)43-16-15-40(36-13-7-33(8-14-36)26-59-20-22-67-23-21-59)45-56-47(58-64(43)45)54-38-25-52-62(29-38)32-49(3,4)66/h5-16,18,24-25,28-29,41-42,65-66H,17,19-23,26-27,30-32H2,1-4H3,(H,53,57)(H,54,58)
InChIKeyVJYNMVVQYQFJSL-UHFFFAOYSA-N
MW909.09 g/mol
LogP6.69
Rot. Bonds15

About 1-[4-[[8-[4-[[4-fluoro-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[[8-[4-[[4-fluoro-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 90877281) has the molecular formula C49H57FN14O3 and a molecular weight of 909.09 g/mol. Its IUPAC name is 1-[4-[[8-[4-[[4-fluoro-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[[8-[4-[[4-fluoro-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID90877281
Molecular FormulaC49H57FN14O3
Molecular Weight909.09 g/mol
Exact Mass908.47
IUPAC Name1-[4-[[8-[4-[[4-fluoro-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1cc(Nc2nc3c(-c4ccc(CN5CCC(F)C(c6ccc(-c7ccc(CN8CCOCC8)cc7)c7nc(Nc8cnn(CC(C)(C)O)c8)nn67)C5)cc4)cccn3n2)cn1
InChIInChI=1S/C49H57FN14O3/c1-48(2,65)31-61-28-37(24-51-61)53-46-55-44-39(6-5-18-63(44)57-46)35-11-9-34(10-12-35)27-60-19-17-42(50)41(30-60)43-16-15-40(36-13-7-33(8-14-36)26-59-20-22-67-23-21-59)45-56-47(58-64(43)45)54-38-25-52-62(29-38)32-49(3,4)66/h5-16,18,24-25,28-29,41-42,65-66H,17,19-23,26-27,30-32H2,1-4H3,(H,53,57)(H,54,58)
InChIKeyVJYNMVVQYQFJSL-UHFFFAOYSA-N
XLogP6.69
TPSA176.25 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.09
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 1-[4-[[8-[4-[[4-fluoro-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[8-[4-[[4-fluoro-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[[8-[4-[[4-fluoro-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol (CID 90877281) is 1-[4-[[8-[4-[[4-fluoro-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[[8-[4-[[4-fluoro-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[[8-[4-[[4-fluoro-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1cc(Nc2nc3c(-c4ccc(CN5CCC(F)C(c6ccc(-c7ccc(CN8CCOCC8)cc7)c7nc(Nc8cnn(CC(C)(C)O)c8)nn67)C5)cc4)cccn3n2)cn1.
What is the InChIKey of 1-[4-[[8-[4-[[4-fluoro-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is VJYNMVVQYQFJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57FN14O3/c1-48(2,65)31-61-28-37(24-51-61)53-46-55-44-39(6-5-18-63(44)57-46)35-11-9-34(10-12-35)27-60-19-17-42(50)41(30-60)43-16-15-40(36-13-7-33(8-14-36)26-59-20-22-67-23-21-59)45-56-47(58-64(43)45)54-38-25-52-62(29-38)32-49(3,4)66/h5-16,18,24-25,28-29,41-42,65-66H,17,19-23,26-27,30-32H2,1-4H3,(H,53,57)(H,54,58).
What are the key properties of 1-[4-[[8-[4-[[4-fluoro-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[[8-[4-[[4-fluoro-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 909.09 g/mol, XLogP of 6.69, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[8-[4-[[4-fluoro-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 90877281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).