N-[4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide

C30H31F2N7O3S — CID 118413877

IUPACN-[4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
SMILESCc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5ccc(NS(C)(=O)=O)cc5)cc34)CC2)nc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C30H31F2N7O3S/c1-18-25(20-5-4-6-22(15-20)42-29(31)32)37-28(35-18)30(2)11-13-39(14-12-30)27-23-16-24(36-26(23)33-17-34-27)19-7-9-21(10-8-19)38-43(3,40)41/h4-10,15-17,29,38H,11-14H2,1-3H3,(H,35,37)(H,33,34,36)
InChIKeyRDYLJHUZANWWEX-UHFFFAOYSA-N
MW607.69 g/mol
LogP5.85
Rot. Bonds8

About N-[4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide

N-[4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide (PubChem CID 118413877) has the molecular formula C30H31F2N7O3S and a molecular weight of 607.69 g/mol. Its IUPAC name is N-[4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
PubChem CID118413877
Molecular FormulaC30H31F2N7O3S
Molecular Weight607.69 g/mol
Exact Mass607.22
IUPAC NameN-[4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
SMILESCc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5ccc(NS(C)(=O)=O)cc5)cc34)CC2)nc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C30H31F2N7O3S/c1-18-25(20-5-4-6-22(15-20)42-29(31)32)37-28(35-18)30(2)11-13-39(14-12-30)27-23-16-24(36-26(23)33-17-34-27)19-7-9-21(10-8-19)38-43(3,40)41/h4-10,15-17,29,38H,11-14H2,1-3H3,(H,35,37)(H,33,34,36)
InChIKeyRDYLJHUZANWWEX-UHFFFAOYSA-N
XLogP5.85
TPSA128.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide (CID 118413877) is N-[4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide is Cc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5ccc(NS(C)(=O)=O)cc5)cc34)CC2)nc1-c1cccc(OC(F)F)c1.
What is the InChIKey of N-[4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?
The InChIKey is RDYLJHUZANWWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7O3S/c1-18-25(20-5-4-6-22(15-20)42-29(31)32)37-28(35-18)30(2)11-13-39(14-12-30)27-23-16-24(36-26(23)33-17-34-27)19-7-9-21(10-8-19)38-43(3,40)41/h4-10,15-17,29,38H,11-14H2,1-3H3,(H,35,37)(H,33,34,36).
What are the key properties of N-[4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?
N-[4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide has a molecular weight of 607.69 g/mol, XLogP of 5.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 118413877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).