(3R)-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide

C22H24Cl2F2N4O4S — CID 170581168

IUPAC(3R)-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide
SMILESO=C(N[C@H](c1c(F)c(O)cc(Cl)c1Cl)C12CCC(F)(CC1)C2)[C@@H]1CCN(S(=O)(=O)c2cn[nH]c2)C1
InChIInChI=1S/C22H24Cl2F2N4O4S/c23-14-7-15(31)18(25)16(17(14)24)19(21-2-4-22(26,11-21)5-3-21)29-20(32)12-1-6-30(10-12)35(33,34)13-8-27-28-9-13/h7-9,12,19,31H,1-6,10-11H2,(H,27,28)(H,29,32)/t12-,19-,21?,22?/m1/s1
InChIKeyUPVUXBWMQRPPAX-KQTYQQAGSA-N
MW549.43 g/mol
LogP4.10
Rot. Bonds6

About (3R)-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide

(3R)-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide (PubChem CID 170581168) has the molecular formula C22H24Cl2F2N4O4S and a molecular weight of 549.43 g/mol. Its IUPAC name is (3R)-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide
PubChem CID170581168
Molecular FormulaC22H24Cl2F2N4O4S
Molecular Weight549.43 g/mol
Exact Mass548.09
IUPAC Name(3R)-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide
SMILESO=C(N[C@H](c1c(F)c(O)cc(Cl)c1Cl)C12CCC(F)(CC1)C2)[C@@H]1CCN(S(=O)(=O)c2cn[nH]c2)C1
InChIInChI=1S/C22H24Cl2F2N4O4S/c23-14-7-15(31)18(25)16(17(14)24)19(21-2-4-22(26,11-21)5-3-21)29-20(32)12-1-6-30(10-12)35(33,34)13-8-27-28-9-13/h7-9,12,19,31H,1-6,10-11H2,(H,27,28)(H,29,32)/t12-,19-,21?,22?/m1/s1
InChIKeyUPVUXBWMQRPPAX-KQTYQQAGSA-N
XLogP4.10
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.43
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide
CID 170581285
methyl (3S)-1-(1H-pyrazol-4-ylsulfonyl)piperidine-3-carboxylate
CID 79032593
cis-(3S,4R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-(methylamino)cyclopentane-1-carboxamide
CID 170330326
(NZ)-N-[(2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]-2-hydroxycyclopentylidene]azetidine-1-carboxamide
CID 170580820
N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]pyrazine-2-carboxamide
CID 170580473
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-pyrazole
CID 64597039
N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-(pyridin-3-ylmethylsulfonyl)pyrrolidine-3-carboxamide
CID 170580737
3-ethyl-1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-ol
CID 114510125
1-(4-fluorophenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]piperidine-4-carboxamide
CID 26202360
1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methylbutan-2-yl]piperidine-4-carboxamide
CID 26202361
methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732213
N-[1-(2,4-dimethylphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 133167121

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide (CID 170581168) is (3R)-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide is O=C(N[C@H](c1c(F)c(O)cc(Cl)c1Cl)C12CCC(F)(CC1)C2)[C@@H]1CCN(S(=O)(=O)c2cn[nH]c2)C1.
What is the InChIKey of (3R)-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide?
The InChIKey is UPVUXBWMQRPPAX-KQTYQQAGSA-N. The full InChI is InChI=1S/C22H24Cl2F2N4O4S/c23-14-7-15(31)18(25)16(17(14)24)19(21-2-4-22(26,11-21)5-3-21)29-20(32)12-1-6-30(10-12)35(33,34)13-8-27-28-9-13/h7-9,12,19,31H,1-6,10-11H2,(H,27,28)(H,29,32)/t12-,19-,21?,22?/m1/s1.
What are the key properties of (3R)-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide?
(3R)-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide has a molecular weight of 549.43 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 170581168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).