6-[4-[[2-[[2-[5-(3,3-difluorocyclobutanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]methoxy]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide

C50H39F2N15O3S — CID 137387210

IUPAC6-[4-[[2-[[2-[5-(3,3-difluorocyclobutanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]methoxy]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide
SMILESO=C(Nc1ccnnc1)c1cc2ccc(-c3nc(Nc4ccc5[nH]ncc5c4)cc(OCc4cc(-c5cn[nH]c5)ccc4Nc4ccnc(-c5cc6c(s5)CCN(C(=O)C5CC(F)(F)C5)C6)n4)n3)cc2[nH]1
InChIInChI=1S/C50H39F2N15O3S/c51-50(52)19-33(20-50)49(69)67-12-9-41-31(25-67)17-42(71-41)47-53-10-8-43(63-47)62-37-5-3-27(34-22-55-56-23-34)13-32(37)26-70-45-18-44(59-35-4-6-38-30(14-35)21-58-66-38)64-46(65-45)29-2-1-28-15-40(61-39(28)16-29)48(68)60-36-7-11-54-57-24-36/h1-8,10-11,13-18,21-24,33,61H,9,12,19-20,25-26H2,(H,55,56)(H,58,66)(H,53,62,63)(H,54,60,68)(H,59,64,65)
InChIKeyXGMXYWKWAUOSQN-UHFFFAOYSA-N
MW968.03 g/mol
LogP9.45
Rot. Bonds13

About 6-[4-[[2-[[2-[5-(3,3-difluorocyclobutanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]methoxy]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide

6-[4-[[2-[[2-[5-(3,3-difluorocyclobutanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]methoxy]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide (PubChem CID 137387210) has the molecular formula C50H39F2N15O3S and a molecular weight of 968.03 g/mol. Its IUPAC name is 6-[4-[[2-[[2-[5-(3,3-difluorocyclobutanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]methoxy]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[4-[[2-[[2-[5-(3,3-difluorocyclobutanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]methoxy]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide
PubChem CID137387210
Molecular FormulaC50H39F2N15O3S
Molecular Weight968.03 g/mol
Exact Mass967.30
IUPAC Name6-[4-[[2-[[2-[5-(3,3-difluorocyclobutanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]methoxy]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide
SMILESO=C(Nc1ccnnc1)c1cc2ccc(-c3nc(Nc4ccc5[nH]ncc5c4)cc(OCc4cc(-c5cn[nH]c5)ccc4Nc4ccnc(-c5cc6c(s5)CCN(C(=O)C5CC(F)(F)C5)C6)n4)n3)cc2[nH]1
InChIInChI=1S/C50H39F2N15O3S/c51-50(52)19-33(20-50)49(69)67-12-9-41-31(25-67)17-42(71-41)47-53-10-8-43(63-47)62-37-5-3-27(34-22-55-56-23-34)13-32(37)26-70-45-18-44(59-35-4-6-38-30(14-35)21-58-66-38)64-46(65-45)29-2-1-28-15-40(61-39(28)16-29)48(68)60-36-7-11-54-57-24-36/h1-8,10-11,13-18,21-24,33,61H,9,12,19-20,25-26H2,(H,55,56)(H,58,66)(H,53,62,63)(H,54,60,68)(H,59,64,65)
InChIKeyXGMXYWKWAUOSQN-UHFFFAOYSA-N
XLogP9.45
TPSA233.19 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500968.03
LogP ≤ 59.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 6-[4-[[2-[[2-[5-(3,3-difluorocyclobutanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]methoxy]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-[[2-[5-(3,3-difluorocyclobutanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]methoxy]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide?
The IUPAC name of 6-[4-[[2-[[2-[5-(3,3-difluorocyclobutanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]methoxy]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide (CID 137387210) is 6-[4-[[2-[[2-[5-(3,3-difluorocyclobutanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]methoxy]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[4-[[2-[[2-[5-(3,3-difluorocyclobutanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]methoxy]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide?
The canonical SMILES for 6-[4-[[2-[[2-[5-(3,3-difluorocyclobutanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]methoxy]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide is O=C(Nc1ccnnc1)c1cc2ccc(-c3nc(Nc4ccc5[nH]ncc5c4)cc(OCc4cc(-c5cn[nH]c5)ccc4Nc4ccnc(-c5cc6c(s5)CCN(C(=O)C5CC(F)(F)C5)C6)n4)n3)cc2[nH]1.
What is the InChIKey of 6-[4-[[2-[[2-[5-(3,3-difluorocyclobutanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]methoxy]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide?
The InChIKey is XGMXYWKWAUOSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39F2N15O3S/c51-50(52)19-33(20-50)49(69)67-12-9-41-31(25-67)17-42(71-41)47-53-10-8-43(63-47)62-37-5-3-27(34-22-55-56-23-34)13-32(37)26-70-45-18-44(59-35-4-6-38-30(14-35)21-58-66-38)64-46(65-45)29-2-1-28-15-40(61-39(28)16-29)48(68)60-36-7-11-54-57-24-36/h1-8,10-11,13-18,21-24,33,61H,9,12,19-20,25-26H2,(H,55,56)(H,58,66)(H,53,62,63)(H,54,60,68)(H,59,64,65).
What are the key properties of 6-[4-[[2-[[2-[5-(3,3-difluorocyclobutanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]methoxy]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide?
6-[4-[[2-[[2-[5-(3,3-difluorocyclobutanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]methoxy]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide has a molecular weight of 968.03 g/mol, XLogP of 9.45, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[2-[[2-[5-(3,3-difluorocyclobutanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]methoxy]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide is sourced from PubChem (CID 137387210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).