N-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-(difluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide

About N-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-(difluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide

N-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-(difluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide (PubChem CID 177048677) has the molecular formula C37H46ClF2N9O3S and a molecular weight of 770.35 g/mol. Its IUPAC name is N-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-(difluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide.

Molecular Properties

Compound Name	N-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-(difluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide
PubChem CID	177048677
Molecular Formula	C37H46ClF2N9O3S
Molecular Weight	770.35 g/mol
Exact Mass	769.31
IUPAC Name	N-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-(difluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide
SMILES	CC(Cc1cc(S(=O)N2CCC(Nc3ncc(Cl)cn3)CC2)ccc1C(F)F)CN1CCC(c2ccc3c(NC(=O)CCNC=O)nn(C)c3c2)CC1
InChI	InChI=1S/C37H46ClF2N9O3S/c1-24(22-48-13-8-25(9-14-48)26-3-5-32-33(19-26)47(2)46-36(32)45-34(51)7-12-41-23-50)17-27-18-30(4-6-31(27)35(39)40)53(52)49-15-10-29(11-16-49)44-37-42-20-28(38)21-43-37/h3-6,18-21,23-25,29,35H,7-17,22H2,1-2H3,(H,41,50)(H,42,43,44)(H,45,46,51)
InChIKey	OUAPXOJIJAVTLE-UHFFFAOYSA-N
XLogP	5.69
TPSA	137.38 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	15
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.35
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-(difluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide?

The IUPAC name of N-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-(difluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide (CID 177048677) is N-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-(difluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide.

What is the SMILES notation for N-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-(difluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide?

The canonical SMILES for N-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-(difluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide is CC(Cc1cc(S(=O)N2CCC(Nc3ncc(Cl)cn3)CC2)ccc1C(F)F)CN1CCC(c2ccc3c(NC(=O)CCNC=O)nn(C)c3c2)CC1.

What is the InChIKey of N-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-(difluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide?

The InChIKey is OUAPXOJIJAVTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClF2N9O3S/c1-24(22-48-13-8-25(9-14-48)26-3-5-32-33(19-26)47(2)46-36(32)45-34(51)7-12-41-23-50)17-27-18-30(4-6-31(27)35(39)40)53(52)49-15-10-29(11-16-49)44-37-42-20-28(38)21-43-37/h3-6,18-21,23-25,29,35H,7-17,22H2,1-2H3,(H,41,50)(H,42,43,44)(H,45,46,51).

What are the key properties of N-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-(difluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide?

N-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-(difluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide has a molecular weight of 770.35 g/mol, XLogP of 5.69, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-(difluoromethyl)phenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-formamidopropanamide is sourced from PubChem (CID 177048677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).